3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

C29H19F7N2O2S — CID 21171276

IUPAC3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc3)cc2)c1
InChIInChI=1S/C29H19F7N2O2S/c1-15-6-5-9-17(14-15)27(39)37-18-10-12-19(13-11-18)41-26(16-7-3-2-4-8-16)28(40)38-25-23(32)21(30)20(29(34,35)36)22(31)24(25)33/h2-14,26H,1H3,(H,37,39)(H,38,40)
InChIKeyCHAKEFJBRIRRKH-UHFFFAOYSA-N
MW592.54 g/mol
LogP8.29
Rot. Bonds7

About 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (PubChem CID 21171276) has the molecular formula C29H19F7N2O2S and a molecular weight of 592.54 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
PubChem CID21171276
Molecular FormulaC29H19F7N2O2S
Molecular Weight592.54 g/mol
Exact Mass592.11
IUPAC Name3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc3)cc2)c1
InChIInChI=1S/C29H19F7N2O2S/c1-15-6-5-9-17(14-15)27(39)37-18-10-12-19(13-11-18)41-26(16-7-3-2-4-8-16)28(40)38-25-23(32)21(30)20(29(34,35)36)22(31)24(25)33/h2-14,26H,1H3,(H,37,39)(H,38,40)
InChIKeyCHAKEFJBRIRRKH-UHFFFAOYSA-N
XLogP8.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23097973
3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 21170650
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23099727
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19317394
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136
4-methyl-N-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21167460
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23099709
(2S)-N-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2163801
N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904665
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170728

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (CID 21171276) is 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The InChIKey is CHAKEFJBRIRRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F7N2O2S/c1-15-6-5-9-17(14-15)27(39)37-18-10-12-19(13-11-18)41-26(16-7-3-2-4-8-16)28(40)38-25-23(32)21(30)20(29(34,35)36)22(31)24(25)33/h2-14,26H,1H3,(H,37,39)(H,38,40).
What are the key properties of 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide has a molecular weight of 592.54 g/mol, XLogP of 8.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21171276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).