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

C31H35F8N5O3 — CID 46909028

IUPAC6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2C(F)(F)F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C31H35F8N5O3/c1-29(2,3)27(46)40-14-16-5-10-20(31(37,38)39)21(11-16)42-28-43-22-12-19(24(47-15-25(32)33)13-23(22)44(28)4)26(45)41-18-8-6-17(7-9-18)30(34,35)36/h5,10-13,17-18,25H,6-9,14-15H2,1-4H3,(H,40,46)(H,41,45)(H,42,43)
InChIKeyARGAMLBPUVKGCB-UHFFFAOYSA-N
MW677.64 g/mol
LogP7.49
Rot. Bonds9

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

6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 46909028) has the molecular formula C31H35F8N5O3 and a molecular weight of 677.64 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID46909028
Molecular FormulaC31H35F8N5O3
Molecular Weight677.64 g/mol
Exact Mass677.26
IUPAC Name6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2C(F)(F)F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C31H35F8N5O3/c1-29(2,3)27(46)40-14-16-5-10-20(31(37,38)39)21(11-16)42-28-43-22-12-19(24(47-15-25(32)33)13-23(22)44(28)4)26(45)41-18-8-6-17(7-9-18)30(34,35)36/h5,10-13,17-18,25H,6-9,14-15H2,1-4H3,(H,40,46)(H,41,45)(H,42,43)
InChIKeyARGAMLBPUVKGCB-UHFFFAOYSA-N
XLogP7.49
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.64
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 46909028) is 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2C(F)(F)F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is ARGAMLBPUVKGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F8N5O3/c1-29(2,3)27(46)40-14-16-5-10-20(31(37,38)39)21(11-16)42-28-43-22-12-19(24(47-15-25(32)33)13-23(22)44(28)4)26(45)41-18-8-6-17(7-9-18)30(34,35)36/h5,10-13,17-18,25H,6-9,14-15H2,1-4H3,(H,40,46)(H,41,45)(H,42,43).
What are the key properties of 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 677.64 g/mol, XLogP of 7.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 46909028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).