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

C28H20F4N2O2S — CID 18904315

IUPAC4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C28H20F4N2O2S/c29-20-15-13-19(14-16-20)26(35)33-21-9-6-10-22(17-21)37-25(18-7-2-1-3-8-18)27(36)34-24-12-5-4-11-23(24)28(30,31)32/h1-17,25H,(H,33,35)(H,34,36)
InChIKeyQUTPCIGKUGSLBU-UHFFFAOYSA-N
MW524.54 g/mol
LogP7.57
Rot. Bonds7

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

4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (PubChem CID 18904315) has the molecular formula C28H20F4N2O2S and a molecular weight of 524.54 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
PubChem CID18904315
Molecular FormulaC28H20F4N2O2S
Molecular Weight524.54 g/mol
Exact Mass524.12
IUPAC Name4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C28H20F4N2O2S/c29-20-15-13-19(14-16-20)26(35)33-21-9-6-10-22(17-21)37-25(18-7-2-1-3-8-18)27(36)34-24-12-5-4-11-23(24)28(30,31)32/h1-17,25H,(H,33,35)(H,34,36)
InChIKeyQUTPCIGKUGSLBU-UHFFFAOYSA-N
XLogP7.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 57.57
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-fluoro-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904338
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346
3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18907483
4-methyl-N-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21167460
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18904368
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907196

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (CID 18904315) is 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The InChIKey is QUTPCIGKUGSLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N2O2S/c29-20-15-13-19(14-16-20)26(35)33-21-9-6-10-22(17-21)37-25(18-7-2-1-3-8-18)27(36)34-24-12-5-4-11-23(24)28(30,31)32/h1-17,25H,(H,33,35)(H,34,36).
What are the key properties of 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide has a molecular weight of 524.54 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18904315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).