1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C25H20Cl2F3N3O — CID 42641524

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H20Cl2F3N3O/c1-2-20(16-6-4-3-5-7-16)31-23(34)17-9-11-22-21(13-17)32-24(25(28,29)30)33(22)14-15-8-10-18(26)19(27)12-15/h3-13,20H,2,14H2,1H3,(H,31,34)/t20-/m1/s1
InChIKeyMDFUOJQRSMMZPM-HXUWFJFHSA-N
MW506.36 g/mol
LogP7.29
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 42641524) has the molecular formula C25H20Cl2F3N3O and a molecular weight of 506.36 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID42641524
Molecular FormulaC25H20Cl2F3N3O
Molecular Weight506.36 g/mol
Exact Mass505.09
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H20Cl2F3N3O/c1-2-20(16-6-4-3-5-7-16)31-23(34)17-9-11-22-21(13-17)32-24(25(28,29)30)33(22)14-15-8-10-18(26)19(27)12-15/h3-13,20H,2,14H2,1H3,(H,31,34)/t20-/m1/s1
InChIKeyMDFUOJQRSMMZPM-HXUWFJFHSA-N
XLogP7.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 42641524) is 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CC[C@@H](NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is MDFUOJQRSMMZPM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O/c1-2-20(16-6-4-3-5-7-16)31-23(34)17-9-11-22-21(13-17)32-24(25(28,29)30)33(22)14-15-8-10-18(26)19(27)12-15/h3-13,20H,2,14H2,1H3,(H,31,34)/t20-/m1/s1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 506.36 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 42641524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).