2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C36H36F3N3O4 — CID 73346111

IUPAC2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCCOc1ccc(-c2nc3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)ccc3n2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C36H36F3N3O4/c1-4-5-20-46-29-14-9-26(10-15-29)34-41-30-22-27(35(43)40-23-25-6-12-28(13-7-25)36(37,38)39)11-16-31(30)42(34)19-18-24-8-17-32(44-2)33(21-24)45-3/h6-17,21-22H,4-5,18-20,23H2,1-3H3,(H,40,43)
InChIKeyKGAOISJYLJCIFD-UHFFFAOYSA-N
MW631.70 g/mol
LogP8.09
Rot. Bonds13

About 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 73346111) has the molecular formula C36H36F3N3O4 and a molecular weight of 631.70 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID73346111
Molecular FormulaC36H36F3N3O4
Molecular Weight631.70 g/mol
Exact Mass631.27
IUPAC Name2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCCOc1ccc(-c2nc3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)ccc3n2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C36H36F3N3O4/c1-4-5-20-46-29-14-9-26(10-15-29)34-41-30-22-27(35(43)40-23-25-6-12-28(13-7-25)36(37,38)39)11-16-31(30)42(34)19-18-24-8-17-32(44-2)33(21-24)45-3/h6-17,21-22H,4-5,18-20,23H2,1-3H3,(H,40,43)
InChIKeyKGAOISJYLJCIFD-UHFFFAOYSA-N
XLogP8.09
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 73346111) is 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is CCCCOc1ccc(-c2nc3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)ccc3n2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is KGAOISJYLJCIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O4/c1-4-5-20-46-29-14-9-26(10-15-29)34-41-30-22-27(35(43)40-23-25-6-12-28(13-7-25)36(37,38)39)11-16-31(30)42(34)19-18-24-8-17-32(44-2)33(21-24)45-3/h6-17,21-22H,4-5,18-20,23H2,1-3H3,(H,40,43).
What are the key properties of 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 631.70 g/mol, XLogP of 8.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 73346111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).