2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C25H22ClF6N5O2 — CID 59529817

IUPAC2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(C#N)c(F)cc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C25H22ClF6N5O2/c1-37-20-9-21(39-11-22(28)29)15(23(38)34-14-4-2-13(3-5-14)25(30,31)32)7-19(20)36-24(37)35-18-6-12(10-33)17(27)8-16(18)26/h6-9,13-14,22H,2-5,11H2,1H3,(H,34,38)(H,35,36)
InChIKeyAIGFZVUUYQAGIB-UHFFFAOYSA-N
MW573.93 g/mol
LogP6.48
Rot. Bonds7

About 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 59529817) has the molecular formula C25H22ClF6N5O2 and a molecular weight of 573.93 g/mol. Its IUPAC name is 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID59529817
Molecular FormulaC25H22ClF6N5O2
Molecular Weight573.93 g/mol
Exact Mass573.14
IUPAC Name2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(C#N)c(F)cc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C25H22ClF6N5O2/c1-37-20-9-21(39-11-22(28)29)15(23(38)34-14-4-2-13(3-5-14)25(30,31)32)7-19(20)36-24(37)35-18-6-12(10-33)17(27)8-16(18)26/h6-9,13-14,22H,2-5,11H2,1H3,(H,34,38)(H,35,36)
InChIKeyAIGFZVUUYQAGIB-UHFFFAOYSA-N
XLogP6.48
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909028
2-(2,6-dichloroanilino)-6-methoxy-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 58562391
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-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 45137757
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
CID 88865644
tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate
CID 137477327
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 86669297
2-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-(trifluoromethyl)anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 88864198
tert-butyl N-[[3-[[6-methoxy-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]carbamate
CID 167166515
2-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 45137819
N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 88860613
N-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]phenyl]-6-(2,2-difluoroethoxy)-1-methyl-5-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzimidazol-2-amine
CID 123679187

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 59529817) is 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Nc2cc(C#N)c(F)cc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is AIGFZVUUYQAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF6N5O2/c1-37-20-9-21(39-11-22(28)29)15(23(38)34-14-4-2-13(3-5-14)25(30,31)32)7-19(20)36-24(37)35-18-6-12(10-33)17(27)8-16(18)26/h6-9,13-14,22H,2-5,11H2,1H3,(H,34,38)(H,35,36).
What are the key properties of 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 573.93 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-cyano-4-fluoroanilino)-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 59529817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).