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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(NC(c3ccc(OC(F)(F)F)cc3)c3cn(C4CCNCC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=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)
InChIKeyAQHHBYRUFGJFDB-UHFFFAOYSA-N
MW671.49 g/mol
LogP7.91
Rot. Bonds8

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 Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile
PubChem CID155314821
Molecular FormulaC31H24Cl2F4N8O
Molecular Weight671.49 g/mol
Exact Mass670.14
IUPAC Name6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(1-piperidin-4-yltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(NC(c3ccc(OC(F)(F)F)cc3)c3cn(C4CCNCC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=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)
InChIKeyAQHHBYRUFGJFDB-UHFFFAOYSA-N
XLogP7.91
TPSA112.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.49
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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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).

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