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

C30H35Cl2F4N5O3 — CID 86766326

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H35Cl2F4N5O3/c1-30(2,3)28(43)37-13-16-7-10-19(31)25(24(16)32)40-29-39-20-11-18(22(44-14-23(33)34)12-21(20)41(29)4)27(42)38-17-8-5-15(6-9-17)26(35)36/h7,10-12,15,17,23,26H,5-6,8-9,13-14H2,1-4H3,(H,37,43)(H,38,42)(H,39,40)
InChIKeyDBFJNUPJHSYPGJ-UHFFFAOYSA-N
MW660.54 g/mol
LogP7.48
Rot. Bonds10

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

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 86766326) has the molecular formula C30H35Cl2F4N5O3 and a molecular weight of 660.54 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID86766326
Molecular FormulaC30H35Cl2F4N5O3
Molecular Weight660.54 g/mol
Exact Mass659.21
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H35Cl2F4N5O3/c1-30(2,3)28(43)37-13-16-7-10-19(31)25(24(16)32)40-29-39-20-11-18(22(44-14-23(33)34)12-21(20)41(29)4)27(42)38-17-8-5-15(6-9-17)26(35)36/h7,10-12,15,17,23,26H,5-6,8-9,13-14H2,1-4H3,(H,37,43)(H,38,42)(H,39,40)
InChIKeyDBFJNUPJHSYPGJ-UHFFFAOYSA-N
XLogP7.48
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.54
LogP ≤ 57.48
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]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide (CID 86766326) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(C(F)F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is DBFJNUPJHSYPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2F4N5O3/c1-30(2,3)28(43)37-13-16-7-10-19(31)25(24(16)32)40-29-39-20-11-18(22(44-14-23(33)34)12-21(20)41(29)4)27(42)38-17-8-5-15(6-9-17)26(35)36/h7,10-12,15,17,23,26H,5-6,8-9,13-14H2,1-4H3,(H,37,43)(H,38,42)(H,39,40).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 660.54 g/mol, XLogP of 7.48, 10 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]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 86766326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).