2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid

C20H16F3N3O3S — CID 141297952

IUPAC2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccccc1C(=O)O
InChIInChI=1S/C20H16F3N3O3S/c1-19(2)17(29)25(12-8-7-11(10-24)14(9-12)20(21,22)23)18(30)26(19)15-6-4-3-5-13(15)16(27)28/h3-9,18,30H,1-2H3,(H,27,28)
InChIKeyKAUGGSIDFQPPOC-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.12
Rot. Bonds3

About 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid

2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid (PubChem CID 141297952) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
PubChem CID141297952
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccccc1C(=O)O
InChIInChI=1S/C20H16F3N3O3S/c1-19(2)17(29)25(12-8-7-11(10-24)14(9-12)20(21,22)23)18(30)26(19)15-6-4-3-5-13(15)16(27)28/h3-9,18,30H,1-2H3,(H,27,28)
InChIKeyKAUGGSIDFQPPOC-UHFFFAOYSA-N
XLogP4.12
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
CID 141499093
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
CID 168865471
6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
CID 156696092
4-[2-hydroxy-3-(4-hydroxybutyl)-4,4-dimethyl-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170198667
2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid
CID 162351067
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163642921
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 155091723
4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride
CID 162351145
methyl 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanoate
CID 141297930
4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 141232792
3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide
CID 141297922

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid?
The IUPAC name of 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid (CID 141297952) is 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid?
The InChIKey is KAUGGSIDFQPPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-19(2)17(29)25(12-8-7-11(10-24)14(9-12)20(21,22)23)18(30)26(19)15-6-4-3-5-13(15)16(27)28/h3-9,18,30H,1-2H3,(H,27,28).
What are the key properties of 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid?
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid has a molecular weight of 435.43 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid is sourced from PubChem (CID 141297952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).