5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine

C31H31Cl2F6N5O — CID 123572667

IUPAC5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
SMILESCOC(CNCc1ccc(Cl)c(Nc2nc3cc(Cl)c(N4CCCC(C(F)(F)F)C4)cc3n2C)c1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H31Cl2F6N5O/c1-43-27-15-26(44-12-6-9-21(17-44)30(34,35)36)23(33)14-25(27)42-28(43)41-24-13-19(10-11-22(24)32)16-40-18-29(45-2,31(37,38)39)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,21,40H,6,9,12,16-18H2,1-2H3,(H,41,42)
InChIKeyRJZNTUPJGQSQTD-UHFFFAOYSA-N
MW674.52 g/mol
LogP8.60
Rot. Bonds9

About 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine

5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine (PubChem CID 123572667) has the molecular formula C31H31Cl2F6N5O and a molecular weight of 674.52 g/mol. Its IUPAC name is 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
PubChem CID123572667
Molecular FormulaC31H31Cl2F6N5O
Molecular Weight674.52 g/mol
Exact Mass673.18
IUPAC Name5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
SMILESCOC(CNCc1ccc(Cl)c(Nc2nc3cc(Cl)c(N4CCCC(C(F)(F)F)C4)cc3n2C)c1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H31Cl2F6N5O/c1-43-27-15-26(44-12-6-9-21(17-44)30(34,35)36)23(33)14-25(27)42-28(43)41-24-13-19(10-11-22(24)32)16-40-18-29(45-2,31(37,38)39)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,21,40H,6,9,12,16-18H2,1-2H3,(H,41,42)
InChIKeyRJZNTUPJGQSQTD-UHFFFAOYSA-N
XLogP8.60
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.52
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine with MolForge

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Related Compounds

N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 88538164
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 67960675
5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
CID 123607101
N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide
CID 88538193
tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate
CID 86674334
N-[5-[(tert-butylsulfanylamino)methyl]-2-(trifluoromethyl)phenyl]-5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
CID 123587842
N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide
CID 162561004
N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-5-fluoropyridine-3-carboxamide
CID 88538210
1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 81152506
N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 146797395
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909124
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide
CID 123773153

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?
The IUPAC name of 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine (CID 123572667) is 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine.
What is the SMILES notation for 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?
The canonical SMILES for 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine is COC(CNCc1ccc(Cl)c(Nc2nc3cc(Cl)c(N4CCCC(C(F)(F)F)C4)cc3n2C)c1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?
The InChIKey is RJZNTUPJGQSQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F6N5O/c1-43-27-15-26(44-12-6-9-21(17-44)30(34,35)36)23(33)14-25(27)42-28(43)41-24-13-19(10-11-22(24)32)16-40-18-29(45-2,31(37,38)39)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,21,40H,6,9,12,16-18H2,1-2H3,(H,41,42).
What are the key properties of 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine?
5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine has a molecular weight of 674.52 g/mol, XLogP of 8.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-chloro-5-[[(3,3,3-trifluoro-2-methoxy-2-phenylpropyl)amino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine is sourced from PubChem (CID 123572667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).