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

C30H37Cl2F2N5O3 — CID 56838666

IUPACN-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC3CCCCC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H37Cl2F2N5O3/c1-30(2,3)28(41)36-15-18-10-11-20(31)26(25(18)32)38-29-37-21-12-19(27(40)35-14-17-8-6-5-7-9-17)23(42-16-24(33)34)13-22(21)39(29)4/h10-13,17,24H,5-9,14-16H2,1-4H3,(H,35,40)(H,36,41)(H,37,38)
InChIKeyWARJQENJITYIBY-UHFFFAOYSA-N
MW624.56 g/mol
LogP7.24
Rot. Bonds10

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

N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 56838666) has the molecular formula C30H37Cl2F2N5O3 and a molecular weight of 624.56 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID56838666
Molecular FormulaC30H37Cl2F2N5O3
Molecular Weight624.56 g/mol
Exact Mass623.22
IUPAC NameN-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC3CCCCC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H37Cl2F2N5O3/c1-30(2,3)28(41)36-15-18-10-11-20(31)26(25(18)32)38-29-37-21-12-19(27(40)35-14-17-8-6-5-7-9-17)23(42-16-24(33)34)13-22(21)39(29)4/h10-13,17,24H,5-9,14-16H2,1-4H3,(H,35,40)(H,36,41)(H,37,38)
InChIKeyWARJQENJITYIBY-UHFFFAOYSA-N
XLogP7.24
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 56838666) is N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC3CCCCC3)c(OCC(F)F)cc21.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is WARJQENJITYIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2F2N5O3/c1-30(2,3)28(41)36-15-18-10-11-20(31)26(25(18)32)38-29-37-21-12-19(27(40)35-14-17-8-6-5-7-9-17)23(42-16-24(33)34)13-22(21)39(29)4/h10-13,17,24H,5-9,14-16H2,1-4H3,(H,35,40)(H,36,41)(H,37,38).
What are the key properties of N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 624.56 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56838666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).