2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C31H35Cl2F5N6O3 — CID 56839755

IUPAC2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCC1CCCN1C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NC4CCC(C(F)(F)F)CC4)c(OCC(F)F)cc3n2C)c1Cl
InChIInChI=1S/C31H35Cl2F5N6O3/c1-16-4-3-11-44(16)30(46)39-14-17-5-10-21(32)27(26(17)33)42-29-41-22-12-20(24(47-15-25(34)35)13-23(22)43(29)2)28(45)40-19-8-6-18(7-9-19)31(36,37)38/h5,10,12-13,16,18-19,25H,3-4,6-9,11,14-15H2,1-2H3,(H,39,46)(H,40,45)(H,41,42)
InChIKeyVPIIQLBGLJOXHS-UHFFFAOYSA-N
MW705.56 g/mol
LogP7.81
Rot. Bonds9

About 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 56839755) has the molecular formula C31H35Cl2F5N6O3 and a molecular weight of 705.56 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID56839755
Molecular FormulaC31H35Cl2F5N6O3
Molecular Weight705.56 g/mol
Exact Mass704.21
IUPAC Name2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCC1CCCN1C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NC4CCC(C(F)(F)F)CC4)c(OCC(F)F)cc3n2C)c1Cl
InChIInChI=1S/C31H35Cl2F5N6O3/c1-16-4-3-11-44(16)30(46)39-14-17-5-10-21(32)27(26(17)33)42-29-41-22-12-20(24(47-15-25(34)35)13-23(22)43(29)2)28(45)40-19-8-6-18(7-9-19)31(36,37)38/h5,10,12-13,16,18-19,25H,3-4,6-9,11,14-15H2,1-2H3,(H,39,46)(H,40,45)(H,41,42)
InChIKeyVPIIQLBGLJOXHS-UHFFFAOYSA-N
XLogP7.81
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.56
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 56839755) is 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-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-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is CC1CCCN1C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NC4CCC(C(F)(F)F)CC4)c(OCC(F)F)cc3n2C)c1Cl.
What is the InChIKey of 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is VPIIQLBGLJOXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2F5N6O3/c1-16-4-3-11-44(16)30(46)39-14-17-5-10-21(32)27(26(17)33)42-29-41-22-12-20(24(47-15-25(34)35)13-23(22)43(29)2)28(45)40-19-8-6-18(7-9-19)31(36,37)38/h5,10,12-13,16,18-19,25H,3-4,6-9,11,14-15H2,1-2H3,(H,39,46)(H,40,45)(H,41,42).
What are the key properties of 2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 705.56 g/mol, XLogP of 7.81, 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-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 56839755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).