2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid

C20H17F3N2O4S — CID 11582965

IUPAC2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2cc(C(F)(F)F)ccc2n1CC(=O)O
InChIInChI=1S/C20H17F3N2O4S/c1-11(26)12-3-6-17(29-2)13(7-12)10-30-19-24-15-8-14(20(21,22)23)4-5-16(15)25(19)9-18(27)28/h3-8H,9-10H2,1-2H3,(H,27,28)
InChIKeyUZHHHQVJSCYPJO-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.64
Rot. Bonds7

About 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid

2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid (PubChem CID 11582965) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid
PubChem CID11582965
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2cc(C(F)(F)F)ccc2n1CC(=O)O
InChIInChI=1S/C20H17F3N2O4S/c1-11(26)12-3-6-17(29-2)13(7-12)10-30-19-24-15-8-14(20(21,22)23)4-5-16(15)25(19)9-18(27)28/h3-8H,9-10H2,1-2H3,(H,27,28)
InChIKeyUZHHHQVJSCYPJO-UHFFFAOYSA-N
XLogP4.64
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid (CID 11582965) is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid is COc1ccc(C(C)=O)cc1CSc1nc2cc(C(F)(F)F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The InChIKey is UZHHHQVJSCYPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-11(26)12-3-6-17(29-2)13(7-12)10-30-19-24-15-8-14(20(21,22)23)4-5-16(15)25(19)9-18(27)28/h3-8H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid has a molecular weight of 438.43 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11582965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).