2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid

C31H31F3N4O2 — CID 58217337

IUPAC2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
SMILESCCCCCCn1c(C(F)(F)F)nc2cccc(-c3nc4cc(C(=O)O)ccc4n3CCCc3ccccc3)c21
InChIInChI=1S/C31H31F3N4O2/c1-2-3-4-8-18-38-27-23(14-9-15-24(27)36-30(38)31(32,33)34)28-35-25-20-22(29(39)40)16-17-26(25)37(28)19-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,2-4,8,10,13,18-19H2,1H3,(H,39,40)
InChIKeyDKXDGVCUBALVIK-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.98
Rot. Bonds11

About 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid

2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid (PubChem CID 58217337) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
PubChem CID58217337
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC Name2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
SMILESCCCCCCn1c(C(F)(F)F)nc2cccc(-c3nc4cc(C(=O)O)ccc4n3CCCc3ccccc3)c21
InChIInChI=1S/C31H31F3N4O2/c1-2-3-4-8-18-38-27-23(14-9-15-24(27)36-30(38)31(32,33)34)28-35-25-20-22(29(39)40)16-17-26(25)37(28)19-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,2-4,8,10,13,18-19H2,1H3,(H,39,40)
InChIKeyDKXDGVCUBALVIK-UHFFFAOYSA-N
XLogP7.98
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid (CID 58217337) is 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid is CCCCCCn1c(C(F)(F)F)nc2cccc(-c3nc4cc(C(=O)O)ccc4n3CCCc3ccccc3)c21.
What is the InChIKey of 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid?
The InChIKey is DKXDGVCUBALVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-2-3-4-8-18-38-27-23(14-9-15-24(27)36-30(38)31(32,33)34)28-35-25-20-22(29(39)40)16-17-26(25)37(28)19-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,2-4,8,10,13,18-19H2,1H3,(H,39,40).
What are the key properties of 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid?
2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid has a molecular weight of 548.61 g/mol, XLogP of 7.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 58217337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).