2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide

C35H40Cl2F8N6O2 — CID 88539249

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NC4CCC(C(F)(F)F)CC4)c(N4CCC(C(F)(F)F)CC4)cc3n2CC(F)F)c1Cl
InChIInChI=1S/C35H40Cl2F8N6O2/c1-33(2,3)31(53)46-16-18-4-9-23(36)29(28(18)37)49-32-48-24-14-22(30(52)47-21-7-5-19(6-8-21)34(40,41)42)25(15-26(24)51(32)17-27(38)39)50-12-10-20(11-13-50)35(43,44)45/h4,9,14-15,19-21,27H,5-8,10-13,16-17H2,1-3H3,(H,46,53)(H,47,52)(H,48,49)
InChIKeyDGKZKKVUCXSWCR-UHFFFAOYSA-N
MW799.63 g/mol
LogP9.64
Rot. Bonds9

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide (PubChem CID 88539249) has the molecular formula C35H40Cl2F8N6O2 and a molecular weight of 799.63 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
PubChem CID88539249
Molecular FormulaC35H40Cl2F8N6O2
Molecular Weight799.63 g/mol
Exact Mass798.25
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NC4CCC(C(F)(F)F)CC4)c(N4CCC(C(F)(F)F)CC4)cc3n2CC(F)F)c1Cl
InChIInChI=1S/C35H40Cl2F8N6O2/c1-33(2,3)31(53)46-16-18-4-9-23(36)29(28(18)37)49-32-48-24-14-22(30(52)47-21-7-5-19(6-8-21)34(40,41)42)25(15-26(24)51(32)17-27(38)39)50-12-10-20(11-13-50)35(43,44)45/h4,9,14-15,19-21,27H,5-8,10-13,16-17H2,1-3H3,(H,46,53)(H,47,52)(H,48,49)
InChIKeyDGKZKKVUCXSWCR-UHFFFAOYSA-N
XLogP9.64
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.63
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide (CID 88539249) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NC4CCC(C(F)(F)F)CC4)c(N4CCC(C(F)(F)F)CC4)cc3n2CC(F)F)c1Cl.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The InChIKey is DGKZKKVUCXSWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40Cl2F8N6O2/c1-33(2,3)31(53)46-16-18-4-9-23(36)29(28(18)37)49-32-48-24-14-22(30(52)47-21-7-5-19(6-8-21)34(40,41)42)25(15-26(24)51(32)17-27(38)39)50-12-10-20(11-13-50)35(43,44)45/h4,9,14-15,19-21,27H,5-8,10-13,16-17H2,1-3H3,(H,46,53)(H,47,52)(H,48,49).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide has a molecular weight of 799.63 g/mol, XLogP of 9.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 88539249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).