2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H19F3N2O4S — CID 22785193

IUPAC2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N2O4S/c1-14(21(30)29-17-6-4-5-15(13-17)24(25,26)27)34-18-11-9-16(10-12-18)28-22(31)19-7-2-3-8-20(19)23(32)33/h2-14H,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyQANJNXQCPFGVPA-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.78
Rot. Bonds7

About 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785193) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785193
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N2O4S/c1-14(21(30)29-17-6-4-5-15(13-17)24(25,26)27)34-18-11-9-16(10-12-18)28-22(31)19-7-2-3-8-20(19)23(32)33/h2-14H,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyQANJNXQCPFGVPA-UHFFFAOYSA-N
XLogP5.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 19712375
(2S)-N-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7484755
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785194
2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895605
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226
2-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzoic acid
CID 71086455
2-[4-(difluoromethylsulfanyl)anilino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2321982
N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189346

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785193) is 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is QANJNXQCPFGVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-14(21(30)29-17-6-4-5-15(13-17)24(25,26)27)34-18-11-9-16(10-12-18)28-22(31)19-7-2-3-8-20(19)23(32)33/h2-14H,1H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 488.49 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).