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

C28H33Cl2F2N5O3 — CID 56838665

IUPACN-(2-cyclopropylethyl)-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)NCCC3CC3)c(OCC(F)F)cc21
InChIInChI=1S/C28H33Cl2F2N5O3/c1-28(2,3)26(39)34-13-16-7-8-18(29)24(23(16)30)36-27-35-19-11-17(25(38)33-10-9-15-5-6-15)21(40-14-22(31)32)12-20(19)37(27)4/h7-8,11-12,15,22H,5-6,9-10,13-14H2,1-4H3,(H,33,38)(H,34,39)(H,35,36)
InChIKeyKCAQBYCQXBRDDM-UHFFFAOYSA-N
MW596.51 g/mol
LogP6.46
Rot. Bonds11

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

N-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 56838665) has the molecular formula C28H33Cl2F2N5O3 and a molecular weight of 596.51 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID56838665
Molecular FormulaC28H33Cl2F2N5O3
Molecular Weight596.51 g/mol
Exact Mass595.19
IUPAC NameN-(2-cyclopropylethyl)-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)NCCC3CC3)c(OCC(F)F)cc21
InChIInChI=1S/C28H33Cl2F2N5O3/c1-28(2,3)26(39)34-13-16-7-8-18(29)24(23(16)30)36-27-35-19-11-17(25(38)33-10-9-15-5-6-15)21(40-14-22(31)32)12-20(19)37(27)4/h7-8,11-12,15,22H,5-6,9-10,13-14H2,1-4H3,(H,33,38)(H,34,39)(H,35,36)
InChIKeyKCAQBYCQXBRDDM-UHFFFAOYSA-N
XLogP6.46
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.51
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 56838665) is N-(2-cyclopropylethyl)-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-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-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)NCCC3CC3)c(OCC(F)F)cc21.
What is the InChIKey of N-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is KCAQBYCQXBRDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2F2N5O3/c1-28(2,3)26(39)34-13-16-7-8-18(29)24(23(16)30)36-27-35-19-11-17(25(38)33-10-9-15-5-6-15)21(40-14-22(31)32)12-20(19)37(27)4/h7-8,11-12,15,22H,5-6,9-10,13-14H2,1-4H3,(H,33,38)(H,34,39)(H,35,36).
What are the key properties of N-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 596.51 g/mol, XLogP of 6.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56838665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).