5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid

C22H21F3N2O3 — CID 90820409

IUPAC5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid
SMILESCCc1nc2cc(C(=O)C(F)(F)F)ccc2n1-c1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C22H21F3N2O3/c1-2-19-26-17-13-15(21(30)22(23,24)25)9-12-18(17)27(19)16-10-7-14(8-11-16)5-3-4-6-20(28)29/h7-13H,2-6H2,1H3,(H,28,29)
InChIKeyIBSWVTVJEJOBBQ-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.13
Rot. Bonds8

About 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid

5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid (PubChem CID 90820409) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid
PubChem CID90820409
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid
SMILESCCc1nc2cc(C(=O)C(F)(F)F)ccc2n1-c1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C22H21F3N2O3/c1-2-19-26-17-13-15(21(30)22(23,24)25)9-12-18(17)27(19)16-10-7-14(8-11-16)5-3-4-6-20(28)29/h7-13H,2-6H2,1H3,(H,28,29)
InChIKeyIBSWVTVJEJOBBQ-UHFFFAOYSA-N
XLogP5.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-ethyl-1-(4-ethylphenyl)benzimidazol-5-yl]-2,2,2-trifluoroethanone
CID 173117261
N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 154562912
5-[4-(2-ethyl-5,6-dimethylimidazo[4,5-b]pyridin-3-yl)phenyl]pentanoic acid
CID 91287369
5-[4-(5-chloro-2-ethyl-6-methylimidazo[4,5-b]pyridin-3-yl)phenyl]pentanoic acid
CID 90914325
1-(4-chlorophenyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 43140431
4-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]pentanoic acid
CID 91036073
2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 67098967
2-ethyl-1-(2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 43140417
4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid
CID 82514538
2-ethyl-3-phenylbenzimidazole-5-carboxylic acid
CID 80502841
6-(1-phenylbenzimidazol-2-yl)hexanoic acid
CID 18979139
bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone
CID 174454571

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid (CID 90820409) is 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid is CCc1nc2cc(C(=O)C(F)(F)F)ccc2n1-c1ccc(CCCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid?
The InChIKey is IBSWVTVJEJOBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-2-19-26-17-13-15(21(30)22(23,24)25)9-12-18(17)27(19)16-10-7-14(8-11-16)5-3-4-6-20(28)29/h7-13H,2-6H2,1H3,(H,28,29).
What are the key properties of 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid?
5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid has a molecular weight of 418.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 90820409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).