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

C34H41Cl2F3N8O2 — CID 67978837

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCN(Cc1nccn1C)c1cc2c(cc1C(=O)NC1CCC(C(F)(F)F)CC1)nc(Nc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2C
InChIInChI=1S/C34H41Cl2F3N8O2/c1-33(2,3)31(49)41-17-19-7-12-23(35)29(28(19)36)44-32-43-24-15-22(30(48)42-21-10-8-20(9-11-21)34(37,38)39)25(16-26(24)47(32)6)46(5)18-27-40-13-14-45(27)4/h7,12-16,20-21H,8-11,17-18H2,1-6H3,(H,41,49)(H,42,48)(H,43,44)
InChIKeyYCFRABPNPRJASS-UHFFFAOYSA-N
MW721.66 g/mol
LogP7.51
Rot. Bonds9

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

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 67978837) has the molecular formula C34H41Cl2F3N8O2 and a molecular weight of 721.66 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID67978837
Molecular FormulaC34H41Cl2F3N8O2
Molecular Weight721.66 g/mol
Exact Mass720.27
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCN(Cc1nccn1C)c1cc2c(cc1C(=O)NC1CCC(C(F)(F)F)CC1)nc(Nc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2C
InChIInChI=1S/C34H41Cl2F3N8O2/c1-33(2,3)31(49)41-17-19-7-12-23(35)29(28(19)36)44-32-43-24-15-22(30(48)42-21-10-8-20(9-11-21)34(37,38)39)25(16-26(24)47(32)6)46(5)18-27-40-13-14-45(27)4/h7,12-16,20-21H,8-11,17-18H2,1-6H3,(H,41,49)(H,42,48)(H,43,44)
InChIKeyYCFRABPNPRJASS-UHFFFAOYSA-N
XLogP7.51
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.66
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 67978837) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is CN(Cc1nccn1C)c1cc2c(cc1C(=O)NC1CCC(C(F)(F)F)CC1)nc(Nc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2C.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is YCFRABPNPRJASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2F3N8O2/c1-33(2,3)31(49)41-17-19-7-12-23(35)29(28(19)36)44-32-43-24-15-22(30(48)42-21-10-8-20(9-11-21)34(37,38)39)25(16-26(24)47(32)6)46(5)18-27-40-13-14-45(27)4/h7,12-16,20-21H,8-11,17-18H2,1-6H3,(H,41,49)(H,42,48)(H,43,44).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 721.66 g/mol, XLogP of 7.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67978837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).