6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile

C31H24Cl2F4N8O — CID 155314821

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314821) has the molecular formula C31H24Cl2F4N8O and a molecular weight of 671.49 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314821
• Molecular Formula: C31H24Cl2F4N8O
• Molecular Weight: 671.49 g/mol
• Exact Mass: 670.14
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(NC(c3ccc(OC(F)(F)F)cc3)c3cn(C4CCNCC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C31H24Cl2F4N8O/c32-19-11-23-28(41-20-3-6-25(34)24(33)13-20)18(14-38)15-40-30(23)26(12-19)42-29(17-1-4-22(5-2-17)46-31(35,36)37)27-16-45(44-43-27)21-7-9-39-10-8-21/h1-6,11-13,15-16,21,29,39,42H,7-10H2,(H,40,41)
• InChIKey: AQHHBYRUFGJFDB-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 112.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.49
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile (CID 155314821) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(NC(c3ccc(OC(F)(F)F)cc3)c3cn(C4CCNCC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is AQHHBYRUFGJFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F4N8O/c32-19-11-23-28(41-20-3-6-25(34)24(33)13-20)18(14-38)15-40-30(23)26(12-19)42-29(17-1-4-22(5-2-17)46-31(35,36)37)27-16-45(44-43-27)21-7-9-39-10-8-21/h1-6,11-13,15-16,21,29,39,42H,7-10H2,(H,40,41).

What are the key properties of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile?

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 671.49 g/mol, XLogP of 7.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).