2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C31H35Cl2F5N4O3 — CID 149295431

IUPAC2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C31H35Cl2F5N4O3/c1-30(2,3)29(44)39-14-16-5-10-21(32)19(27(16)33)12-26-41-22-11-20(24(45-15-25(34)35)13-23(22)42(26)4)28(43)40-18-8-6-17(7-9-18)31(36,37)38/h5,10-11,13,17-18,25H,6-9,12,14-15H2,1-4H3,(H,39,44)(H,40,43)
InChIKeyXVRNKIZHQBPXKV-UHFFFAOYSA-N
MW677.54 g/mol
LogP7.63
Rot. Bonds9

About 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 149295431) has the molecular formula C31H35Cl2F5N4O3 and a molecular weight of 677.54 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID149295431
Molecular FormulaC31H35Cl2F5N4O3
Molecular Weight677.54 g/mol
Exact Mass676.20
IUPAC Name2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C31H35Cl2F5N4O3/c1-30(2,3)29(44)39-14-16-5-10-21(32)19(27(16)33)12-26-41-22-11-20(24(45-15-25(34)35)13-23(22)42(26)4)28(43)40-18-8-6-17(7-9-18)31(36,37)38/h5,10-11,13,17-18,25H,6-9,12,14-15H2,1-4H3,(H,39,44)(H,40,43)
InChIKeyXVRNKIZHQBPXKV-UHFFFAOYSA-N
XLogP7.63
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.54
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

Vipoglanstat
CID 56649447
N-(3-Chloro-4-fluoro-phenyl)-2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2-fluoroethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 86669641
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908258
N-(4-Bromo-phenyl)-2-(2-chloro-5-{[(tert-butylcarbonyl)-amino]-methyl}-phenylamino)-6-(2,2-difluoro-ethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 46908736
N-(4-chloro-2-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 56837793
N-Cyclohexyl-2-[(2,6-dichlorophenyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56968482
N-(cyclopentylmethyl)-2-(2,6-dichloroanilino)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969373
2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,2-trifluoroethyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969601
2-(2,6-dichloroanilino)-7,7-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969811
2-(2,6-dichloroanilino)-N-(2,6-difluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970017
2-(2,6-dichloroanilino)-N-(4,4-difluorocyclohexyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970021
2-[(2-chloro-6-fluorophenyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56970444

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 149295431) is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is XVRNKIZHQBPXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2F5N4O3/c1-30(2,3)29(44)39-14-16-5-10-21(32)19(27(16)33)12-26-41-22-11-20(24(45-15-25(34)35)13-23(22)42(26)4)28(43)40-18-8-6-17(7-9-18)31(36,37)38/h5,10-11,13,17-18,25H,6-9,12,14-15H2,1-4H3,(H,39,44)(H,40,43).
What are the key properties of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 677.54 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 149295431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).