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SID49827643 ID: ALA1310731
PubChem CID: 24819704
Max Phase: Preclinical
Molecular Formula: C21H21F3N4O5
Molecular Weight: 466.42
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
Standard InChI: InChI=1S/C21H21F3N4O5/c1-26(13-19(29)25-17-5-3-2-4-16(17)21(22,23)24)20(30)15-12-14(28(31)32)6-7-18(15)27-8-10-33-11-9-27/h2-7,12H,8-11,13H2,1H3,(H,25,29)
Standard InChI Key: ZMZCOCQXCJVVND-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 35 0 0 0 0 0 0 0 0999 V2000
6.6711 -2.4946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4961 -1.6696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -1.6696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -1.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -3.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 2.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 2.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -1.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 -0.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 -0.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 1.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9566 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 -1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 -2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3855 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9566 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3855 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 -2.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -2.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0
2 21 1 0
3 21 1 0
4 15 2 0
5 32 1 0
5 33 1 0
6 23 2 0
7 12 1 0
8 12 2 0
9 14 1 0
9 25 1 0
9 26 1 0
10 15 1 0
10 24 1 0
10 31 1 0
11 20 1 0
11 23 1 0
12 17 1 0
13 14 1 0
13 15 1 0
13 16 2 0
14 19 2 0
16 17 1 0
17 22 2 0
18 20 1 0
18 21 1 0
18 27 2 0
19 22 1 0
20 28 2 0
23 24 1 0
25 32 1 0
26 33 1 0
27 29 1 0
28 30 1 0
29 30 2 0
M CHG 2 7 -1 12 1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 466.42Molecular Weight (Monoisotopic): 466.1464AlogP: 3.16#Rotatable Bonds: 6Polar Surface Area: 105.02Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.29CX Basic pKa: ┄CX LogP: 2.89CX LogD: 2.89Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.52Np Likeness Score: -2.29
References 1. PubChem BioAssay data set,