4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C20H18ClF3N2O4S — CID 18897010

IUPAC4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H18ClF3N2O4S/c1-11(19(30)26-16-9-12(20(22,23)24)5-6-15(16)21)31-14-4-2-3-13(10-14)25-17(27)7-8-18(28)29/h2-6,9-11H,7-8H2,1H3,(H,25,27)(H,26,30)(H,28,29)
InChIKeyBSPDKCZELZFAEM-UHFFFAOYSA-N
MW474.89 g/mol
LogP5.28
Rot. Bonds8

About 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897010) has the molecular formula C20H18ClF3N2O4S and a molecular weight of 474.89 g/mol. Its IUPAC name is 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897010
Molecular FormulaC20H18ClF3N2O4S
Molecular Weight474.89 g/mol
Exact Mass474.06
IUPAC Name4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H18ClF3N2O4S/c1-11(19(30)26-16-9-12(20(22,23)24)5-6-15(16)21)31-14-4-2-3-13(10-14)25-17(27)7-8-18(28)29/h2-6,9-11H,7-8H2,1H3,(H,25,27)(H,26,30)(H,28,29)
InChIKeyBSPDKCZELZFAEM-UHFFFAOYSA-N
XLogP5.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.89
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic 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

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903118
4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18903001
4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 18902614
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213
4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897016
N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314839

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 18897010) is 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is CC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is BSPDKCZELZFAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4S/c1-11(19(30)26-16-9-12(20(22,23)24)5-6-15(16)21)31-14-4-2-3-13(10-14)25-17(27)7-8-18(28)29/h2-6,9-11H,7-8H2,1H3,(H,25,27)(H,26,30)(H,28,29).
What are the key properties of 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 474.89 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).