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

C31H33Cl2F2N5O3 — CID 56838883

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCCc3ccccc3)c(OCC(F)F)cc21
InChIInChI=1S/C31H33Cl2F2N5O3/c1-31(2,3)29(42)37-16-19-10-11-21(32)27(26(19)33)39-30-38-22-14-20(24(43-17-25(34)35)15-23(22)40(30)4)28(41)36-13-12-18-8-6-5-7-9-18/h5-11,14-15,25H,12-13,16-17H2,1-4H3,(H,36,41)(H,37,42)(H,38,39)
InChIKeyNBTARXDYVJFLSS-UHFFFAOYSA-N
MW632.54 g/mol
LogP6.90
Rot. Bonds11

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

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide (PubChem CID 56838883) has the molecular formula C31H33Cl2F2N5O3 and a molecular weight of 632.54 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide
PubChem CID56838883
Molecular FormulaC31H33Cl2F2N5O3
Molecular Weight632.54 g/mol
Exact Mass631.19
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCCc3ccccc3)c(OCC(F)F)cc21
InChIInChI=1S/C31H33Cl2F2N5O3/c1-31(2,3)29(42)37-16-19-10-11-21(32)27(26(19)33)39-30-38-22-14-20(24(43-17-25(34)35)15-23(22)40(30)4)28(41)36-13-12-18-8-6-5-7-9-18/h5-11,14-15,25H,12-13,16-17H2,1-4H3,(H,36,41)(H,37,42)(H,38,39)
InChIKeyNBTARXDYVJFLSS-UHFFFAOYSA-N
XLogP6.90
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.54
LogP ≤ 56.90
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)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide (CID 56838883) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCCc3ccccc3)c(OCC(F)F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide?
The InChIKey is NBTARXDYVJFLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2F2N5O3/c1-31(2,3)29(42)37-16-19-10-11-21(32)27(26(19)33)39-30-38-22-14-20(24(43-17-25(34)35)15-23(22)40(30)4)28(41)36-13-12-18-8-6-5-7-9-18/h5-11,14-15,25H,12-13,16-17H2,1-4H3,(H,36,41)(H,37,42)(H,38,39).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide has a molecular weight of 632.54 g/mol, XLogP of 6.90, 11 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)-1-methyl-N-(2-phenylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 56838883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).