N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide

C32H41ClFN3O3 — CID 147451059

IUPACN-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC1CCC(CC(=O)c2cc3nc(Cc4cc(CNC(=O)C(C)(C)C)ccc4Cl)n(C)c3cc2OCCF)CC1
InChIInChI=1S/C32H41ClFN3O3/c1-20-6-8-21(9-7-20)15-28(38)24-17-26-27(18-29(24)40-13-12-34)37(5)30(36-26)16-23-14-22(10-11-25(23)33)19-35-31(39)32(2,3)4/h10-11,14,17-18,20-21H,6-9,12-13,15-16,19H2,1-5H3,(H,35,39)
InChIKeyDYBPKQBIZAIPCI-UHFFFAOYSA-N
MW570.15 g/mol
LogP7.23
Rot. Bonds10

About N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 147451059) has the molecular formula C32H41ClFN3O3 and a molecular weight of 570.15 g/mol. Its IUPAC name is N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID147451059
Molecular FormulaC32H41ClFN3O3
Molecular Weight570.15 g/mol
Exact Mass569.28
IUPAC NameN-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC1CCC(CC(=O)c2cc3nc(Cc4cc(CNC(=O)C(C)(C)C)ccc4Cl)n(C)c3cc2OCCF)CC1
InChIInChI=1S/C32H41ClFN3O3/c1-20-6-8-21(9-7-20)15-28(38)24-17-26-27(18-29(24)40-13-12-34)37(5)30(36-26)16-23-14-22(10-11-25(23)33)19-35-31(39)32(2,3)4/h10-11,14,17-18,20-21H,6-9,12-13,15-16,19H2,1-5H3,(H,35,39)
InChIKeyDYBPKQBIZAIPCI-UHFFFAOYSA-N
XLogP7.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845436
2-[4-[[2-(4-Chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845616
2-[4-[[2-(4-Chlorophenyl)-5-(isopropylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845617
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10122014
2-[4-(4-benzylcarbamoyl-4''-chlorobiphenyl-2-ylmethoxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid
CID 11845102
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-(cyclopentylmethyl)-2-(2,6-dichloroanilino)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969373
2-(2-chloro-6-fluoroanilino)-N-(cyclohexylmethyl)-7-methyl-3H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56969375

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide (CID 147451059) is N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide is CC1CCC(CC(=O)c2cc3nc(Cc4cc(CNC(=O)C(C)(C)C)ccc4Cl)n(C)c3cc2OCCF)CC1.
What is the InChIKey of N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is DYBPKQBIZAIPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClFN3O3/c1-20-6-8-21(9-7-20)15-28(38)24-17-26-27(18-29(24)40-13-12-34)37(5)30(36-26)16-23-14-22(10-11-25(23)33)19-35-31(39)32(2,3)4/h10-11,14,17-18,20-21H,6-9,12-13,15-16,19H2,1-5H3,(H,35,39).
What are the key properties of N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 570.15 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[6-(2-fluoroethoxy)-1-methyl-5-[2-(4-methylcyclohexyl)acetyl]benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 147451059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).