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

C23H22F3N3O3S — CID 141499093

IUPAC4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C23H22F3N3O3S/c1-22(2)20(32)28(17-11-8-15(13-27)18(12-17)23(24,25)26)21(33)29(22)16-9-6-14(7-10-16)4-3-5-19(30)31/h6-12,21,33H,3-5H2,1-2H3,(H,30,31)
InChIKeyDXNRWDLMUCQIEJ-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.83
Rot. Bonds6

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

4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid (PubChem CID 141499093) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
PubChem CID141499093
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C23H22F3N3O3S/c1-22(2)20(32)28(17-11-8-15(13-27)18(12-17)23(24,25)26)21(33)29(22)16-9-6-14(7-10-16)4-3-5-19(30)31/h6-12,21,33H,3-5H2,1-2H3,(H,30,31)
InChIKeyDXNRWDLMUCQIEJ-UHFFFAOYSA-N
XLogP4.83
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
CID 156696092
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
CID 141297952
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
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
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163642921
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-[2-hydroxy-3-(4-hydroxybutyl)-4,4-dimethyl-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170198667
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
CID 168865471
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
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
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid (CID 141499093) is 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid?
The InChIKey is DXNRWDLMUCQIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-22(2)20(32)28(17-11-8-15(13-27)18(12-17)23(24,25)26)21(33)29(22)16-9-6-14(7-10-16)4-3-5-19(30)31/h6-12,21,33H,3-5H2,1-2H3,(H,30,31).
What are the key properties of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid?
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid has a molecular weight of 477.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid is sourced from PubChem (CID 141499093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).