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

C29H23F3N2O3S — CID 21168732

IUPAC3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)cc2)c1
InChIInChI=1S/C29H23F3N2O3S/c1-37-24-12-5-9-20(17-24)27(35)33-22-13-15-25(16-14-22)38-26(19-7-3-2-4-8-19)28(36)34-23-11-6-10-21(18-23)29(30,31)32/h2-18,26H,1H3,(H,33,35)(H,34,36)
InChIKeyQAJTZXIEHCDDCS-UHFFFAOYSA-N
MW536.58 g/mol
LogP7.44
Rot. Bonds8

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

3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (PubChem CID 21168732) has the molecular formula C29H23F3N2O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
PubChem CID21168732
Molecular FormulaC29H23F3N2O3S
Molecular Weight536.58 g/mol
Exact Mass536.14
IUPAC Name3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)cc2)c1
InChIInChI=1S/C29H23F3N2O3S/c1-37-24-12-5-9-20(17-24)27(35)33-22-13-15-25(16-14-22)38-26(19-7-3-2-4-8-19)28(36)34-23-11-6-10-21(18-23)29(30,31)32/h2-18,26H,1H3,(H,33,35)(H,34,36)
InChIKeyQAJTZXIEHCDDCS-UHFFFAOYSA-N
XLogP7.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22186966
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 18903236
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21167980
N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903472
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348
3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23099099

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (CID 21168732) is 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The InChIKey is QAJTZXIEHCDDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O3S/c1-37-24-12-5-9-20(17-24)27(35)33-22-13-15-25(16-14-22)38-26(19-7-3-2-4-8-19)28(36)34-23-11-6-10-21(18-23)29(30,31)32/h2-18,26H,1H3,(H,33,35)(H,34,36).
What are the key properties of 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide has a molecular weight of 536.58 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21168732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).