4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid

C32H24Cl2F4N8O3 — CID 155314935

About 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid

4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 155314935) has the molecular formula C32H24Cl2F4N8O3 and a molecular weight of 715.50 g/mol. Its IUPAC name is 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 155314935
• Molecular Formula: C32H24Cl2F4N8O3
• Molecular Weight: 715.50 g/mol
• Exact Mass: 714.13
• IUPAC Name: 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid
• SMILES: N#Cc1cnc2c(Cl)cc(NC(c3ccc(OC(F)(F)F)cc3)c3cn(C4CCN(C(=O)O)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C32H24Cl2F4N8O3/c33-24-12-19(3-6-26(24)35)41-28-18(14-39)15-40-30-23(28)11-20(13-25(30)34)42-29(17-1-4-22(5-2-17)49-32(36,37)38)27-16-46(44-43-27)21-7-9-45(10-8-21)31(47)48/h1-6,11-13,15-16,21,29,42H,7-10H2,(H,40,41)(H,47,48)
• InChIKey: WVHNQHBDPPERJA-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 141.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.50
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid (CID 155314935) is 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid is N#Cc1cnc2c(Cl)cc(NC(c3ccc(OC(F)(F)F)cc3)c3cn(C4CCN(C(=O)O)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid?

The InChIKey is WVHNQHBDPPERJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2F4N8O3/c33-24-12-19(3-6-26(24)35)41-28-18(14-39)15-40-30-23(28)11-20(13-25(30)34)42-29(17-1-4-22(5-2-17)49-32(36,37)38)27-16-46(44-43-27)21-7-9-45(10-8-21)31(47)48/h1-6,11-13,15-16,21,29,42H,7-10H2,(H,40,41)(H,47,48).

What are the key properties of 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid?

4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 715.50 g/mol, XLogP of 8.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155314935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).