3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide

C24H21F3N2O3S — CID 18903236

IUPAC3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C24H21F3N2O3S/c1-15(22(30)28-18-8-4-7-17(13-18)24(25,26)27)33-21-11-5-9-19(14-21)29-23(31)16-6-3-10-20(12-16)32-2/h3-15H,1-2H3,(H,28,30)(H,29,31)
InChIKeyCIYLQRUOBQOWBF-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.09
Rot. Bonds7

About 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide

3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18903236) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
PubChem CID18903236
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C24H21F3N2O3S/c1-15(22(30)28-18-8-4-7-17(13-18)24(25,26)27)33-21-11-5-9-19(14-21)29-23(31)16-6-3-10-20(12-16)32-2/h3-15H,1-2H3,(H,28,30)(H,29,31)
InChIKeyCIYLQRUOBQOWBF-UHFFFAOYSA-N
XLogP6.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18903290
N-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903294
3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21168732
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903277
N-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906732
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899575
(2S)-N-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7484755
3-[[3-(2-methylpropoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167969
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide (CID 18903236) is 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is CIYLQRUOBQOWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-15(22(30)28-18-8-4-7-17(13-18)24(25,26)27)33-21-11-5-9-19(14-21)29-23(31)16-6-3-10-20(12-16)32-2/h3-15H,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide?
3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 474.50 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18903236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).