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

C31H36Cl2F4N4O3 — CID 148858788

IUPAC2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C31H36Cl2F4N4O3/c1-31(2,3)30(43)38-14-17-7-10-21(32)19(27(17)33)12-26-40-22-11-20(24(44-15-25(34)35)13-23(22)41(26)4)29(42)39-18-8-5-16(6-9-18)28(36)37/h7,10-11,13,16,18,25,28H,5-6,8-9,12,14-15H2,1-4H3,(H,38,43)(H,39,42)
InChIKeyOYXFDLSRVQAFMO-UHFFFAOYSA-N
MW659.55 g/mol
LogP7.33
Rot. Bonds10

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

2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 148858788) has the molecular formula C31H36Cl2F4N4O3 and a molecular weight of 659.55 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID148858788
Molecular FormulaC31H36Cl2F4N4O3
Molecular Weight659.55 g/mol
Exact Mass658.21
IUPAC Name2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C31H36Cl2F4N4O3/c1-31(2,3)30(43)38-14-17-7-10-21(32)19(27(17)33)12-26-40-22-11-20(24(44-15-25(34)35)13-23(22)41(26)4)29(42)39-18-8-5-16(6-9-18)28(36)37/h7,10-11,13,16,18,25,28H,5-6,8-9,12,14-15H2,1-4H3,(H,38,43)(H,39,42)
InChIKeyOYXFDLSRVQAFMO-UHFFFAOYSA-N
XLogP7.33
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.55
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-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)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide (CID 148858788) is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(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)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is OYXFDLSRVQAFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2F4N4O3/c1-31(2,3)30(43)38-14-17-7-10-21(32)19(27(17)33)12-26-40-22-11-20(24(44-15-25(34)35)13-23(22)41(26)4)29(42)39-18-8-5-16(6-9-18)28(36)37/h7,10-11,13,16,18,25,28H,5-6,8-9,12,14-15H2,1-4H3,(H,38,43)(H,39,42).
What are the key properties of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide?
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 659.55 g/mol, XLogP of 7.33, 10 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)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 148858788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).