4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

C29H23F3N2O2S — CID 18907196

IUPAC4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)c2)cc1
InChIInChI=1S/C29H23F3N2O2S/c1-19-13-15-21(16-14-19)27(35)33-24-11-6-12-25(18-24)37-26(20-7-3-2-4-8-20)28(36)34-23-10-5-9-22(17-23)29(30,31)32/h2-18,26H,1H3,(H,33,35)(H,34,36)
InChIKeyABJYPCQZXXZAQF-UHFFFAOYSA-N
MW520.58 g/mol
LogP7.74
Rot. Bonds7

About 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (PubChem CID 18907196) has the molecular formula C29H23F3N2O2S and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
PubChem CID18907196
Molecular FormulaC29H23F3N2O2S
Molecular Weight520.58 g/mol
Exact Mass520.14
IUPAC Name4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)c2)cc1
InChIInChI=1S/C29H23F3N2O2S/c1-19-13-15-21(16-14-19)27(35)33-24-11-6-12-25(18-24)37-26(20-7-3-2-4-8-20)28(36)34-23-10-5-9-22(17-23)29(30,31)32/h2-18,26H,1H3,(H,33,35)(H,34,36)
InChIKeyABJYPCQZXXZAQF-UHFFFAOYSA-N
XLogP7.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907195
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
4-methyl-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907255
2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18906044
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23099709
N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19304949
3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21168732
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18904315
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (CID 18907196) is 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The InChIKey is ABJYPCQZXXZAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O2S/c1-19-13-15-21(16-14-19)27(35)33-24-11-6-12-25(18-24)37-26(20-7-3-2-4-8-20)28(36)34-23-10-5-9-22(17-23)29(30,31)32/h2-18,26H,1H3,(H,33,35)(H,34,36).
What are the key properties of 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide has a molecular weight of 520.58 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18907196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).