2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C30H25F3N4O3 — CID 45266928

IUPAC2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCOc1ccc(Nc2nc3cc(C(=O)Nc4ccccc4OC)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C30H25F3N4O3/c1-39-22-14-12-21(13-15-22)34-29-36-25-17-19(28(38)35-24-9-5-6-10-27(24)40-2)11-16-26(25)37(29)18-20-7-3-4-8-23(20)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,36)(H,35,38)
InChIKeyVAWCTEFOFOYPQA-UHFFFAOYSA-N
MW546.55 g/mol
LogP7.12
Rot. Bonds8

About 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 45266928) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID45266928
Molecular FormulaC30H25F3N4O3
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC Name2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCOc1ccc(Nc2nc3cc(C(=O)Nc4ccccc4OC)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C30H25F3N4O3/c1-39-22-14-12-21(13-15-22)34-29-36-25-17-19(28(38)35-24-9-5-6-10-27(24)40-2)11-16-26(25)37(29)18-20-7-3-4-8-23(20)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,36)(H,35,38)
InChIKeyVAWCTEFOFOYPQA-UHFFFAOYSA-N
XLogP7.12
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 45266928) is 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is COc1ccc(Nc2nc3cc(C(=O)Nc4ccccc4OC)ccc3n2Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is VAWCTEFOFOYPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O3/c1-39-22-14-12-21(13-15-22)34-29-36-25-17-19(28(38)35-24-9-5-6-10-27(24)40-2)11-16-26(25)37(29)18-20-7-3-4-8-23(20)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,36)(H,35,38).
What are the key properties of 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-N-(2-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 45266928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).