(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide

C15H19F3N2O2S — CID 94809125

IUPAC(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
SMILESCCN(Cc1cccc(NC(=O)[C@H](C)SC)c1)C(=O)C(F)(F)F
InChIInChI=1S/C15H19F3N2O2S/c1-4-20(14(22)15(16,17)18)9-11-6-5-7-12(8-11)19-13(21)10(2)23-3/h5-8,10H,4,9H2,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeyGBOFDSAJUPAQHH-JTQLQIEISA-N
MW348.39 g/mol
LogP3.29
Rot. Bonds6

About (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide

(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide (PubChem CID 94809125) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
PubChem CID94809125
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Name(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
SMILESCCN(Cc1cccc(NC(=O)[C@H](C)SC)c1)C(=O)C(F)(F)F
InChIInChI=1S/C15H19F3N2O2S/c1-4-20(14(22)15(16,17)18)9-11-6-5-7-12(8-11)19-13(21)10(2)23-3/h5-8,10H,4,9H2,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeyGBOFDSAJUPAQHH-JTQLQIEISA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 55873159
2-(2,3-dichlorophenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 60557697
2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 55778154
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]furan-3-carboxamide
CID 43068696
N-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]methyl]-N-ethyl-2,2,2-trifluoroacetamide;hydrochloride
CID 119732650
N-[[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]-N-ethyl-2,2,2-trifluoroacetamide
CID 43068641
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 51121198
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide
CID 55643203
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide
CID 43068636
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55674063
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119732670
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43072127

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide (CID 94809125) is (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide is CCN(Cc1cccc(NC(=O)[C@H](C)SC)c1)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide?
The InChIKey is GBOFDSAJUPAQHH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c1-4-20(14(22)15(16,17)18)9-11-6-5-7-12(8-11)19-13(21)10(2)23-3/h5-8,10H,4,9H2,1-3H3,(H,19,21)/t10-/m0/s1.
What are the key properties of (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide?
(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide has a molecular weight of 348.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 94809125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).