2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C29H33Cl2F4N5O3 — CID 56839119

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(F)(F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C29H33Cl2F4N5O3/c1-28(2,3)26(42)36-13-15-5-6-18(30)24(23(15)31)39-27-38-19-11-17(21(43-14-22(32)33)12-20(19)40(27)4)25(41)37-16-7-9-29(34,35)10-8-16/h5-6,11-12,16,22H,7-10,13-14H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
InChIKeyYIIBOPVEDFQYCV-UHFFFAOYSA-N
MW646.51 g/mol
LogP7.24
Rot. Bonds9

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 56839119) has the molecular formula C29H33Cl2F4N5O3 and a molecular weight of 646.51 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID56839119
Molecular FormulaC29H33Cl2F4N5O3
Molecular Weight646.51 g/mol
Exact Mass645.19
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(F)(F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C29H33Cl2F4N5O3/c1-28(2,3)26(42)36-13-15-5-6-18(30)24(23(15)31)39-27-38-19-11-17(21(43-14-22(32)33)12-20(19)40(27)4)25(41)37-16-7-9-29(34,35)10-8-16/h5-6,11-12,16,22H,7-10,13-14H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
InChIKeyYIIBOPVEDFQYCV-UHFFFAOYSA-N
XLogP7.24
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.51
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 56839119) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(F)(F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is YIIBOPVEDFQYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2F4N5O3/c1-28(2,3)26(42)36-13-15-5-6-18(30)24(23(15)31)39-27-38-19-11-17(21(43-14-22(32)33)12-20(19)40(27)4)25(41)37-16-7-9-29(34,35)10-8-16/h5-6,11-12,16,22H,7-10,13-14H2,1-4H3,(H,36,42)(H,37,41)(H,38,39).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 646.51 g/mol, XLogP of 7.24, 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]-N-(4,4-difluorocyclohexyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56839119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).