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

C29H26Cl2F5N5O3 — CID 86766331

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3c(F)ccc(F)c3F)c(OCC(F)F)cc21
InChIInChI=1S/C29H26Cl2F5N5O3/c1-29(2,3)27(43)37-11-13-5-6-15(30)24(22(13)31)40-28-38-18-9-14(20(44-12-21(34)35)10-19(18)41(28)4)26(42)39-25-17(33)8-7-16(32)23(25)36/h5-10,21H,11-12H2,1-4H3,(H,37,43)(H,38,40)(H,39,42)
InChIKeyWDQZPBZSLKYYTA-UHFFFAOYSA-N
MW658.46 g/mol
LogP7.60
Rot. Bonds9

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

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide (PubChem CID 86766331) has the molecular formula C29H26Cl2F5N5O3 and a molecular weight of 658.46 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide
PubChem CID86766331
Molecular FormulaC29H26Cl2F5N5O3
Molecular Weight658.46 g/mol
Exact Mass657.13
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3c(F)ccc(F)c3F)c(OCC(F)F)cc21
InChIInChI=1S/C29H26Cl2F5N5O3/c1-29(2,3)27(43)37-11-13-5-6-15(30)24(22(13)31)40-28-38-18-9-14(20(44-12-21(34)35)10-19(18)41(28)4)26(42)39-25-17(33)8-7-16(32)23(25)36/h5-10,21H,11-12H2,1-4H3,(H,37,43)(H,38,40)(H,39,42)
InChIKeyWDQZPBZSLKYYTA-UHFFFAOYSA-N
XLogP7.60
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.46
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide (CID 86766331) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)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-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3c(F)ccc(F)c3F)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-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide?
The InChIKey is WDQZPBZSLKYYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F5N5O3/c1-29(2,3)27(43)37-11-13-5-6-15(30)24(22(13)31)40-28-38-18-9-14(20(44-12-21(34)35)10-19(18)41(28)4)26(42)39-25-17(33)8-7-16(32)23(25)36/h5-10,21H,11-12H2,1-4H3,(H,37,43)(H,38,40)(H,39,42).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide has a molecular weight of 658.46 g/mol, XLogP of 7.60, 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]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 86766331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).