3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide

C20H22F3N3O2S — CID 24589134

IUPAC3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN(C)CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O2S/c1-26(12-11-18(27)25-16-9-5-6-10-17(16)29-2)13-19(28)24-15-8-4-3-7-14(15)20(21,22)23/h3-10H,11-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyLKINIPWCQMGKGQ-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.33
Rot. Bonds8

About 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide

3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 24589134) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID24589134
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN(C)CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O2S/c1-26(12-11-18(27)25-16-9-5-6-10-17(16)29-2)13-19(28)24-15-8-4-3-7-14(15)20(21,22)23/h3-10H,11-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyLKINIPWCQMGKGQ-UHFFFAOYSA-N
XLogP4.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[(2S)-1-methylsulfanylpropan-2-yl]amino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 97324001
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-[methyl-[2-(N-methylanilino)-2-oxoethyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16566193
2-[methyl(3-phenoxypropyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600684
2-[methyl(2-methylsulfonylethyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 47104704
3-[3-hydroxybutyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 111496944
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-phenylphenyl)acetamide
CID 17427414
methyl N-[2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]acetyl]carbamate
CID 9286444
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 8558876
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
2-[(2-bromophenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600898
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide (CID 24589134) is 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CCN(C)CC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is LKINIPWCQMGKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-26(12-11-18(27)25-16-9-5-6-10-17(16)29-2)13-19(28)24-15-8-4-3-7-14(15)20(21,22)23/h3-10H,11-13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide?
3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 425.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 24589134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).