(2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide

C13H15F3N2O2S — CID 96528918

IUPAC(2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCSCC(=O)N[C@](C)(C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O2S/c1-12(11(17)20,18-10(19)7-21-2)8-4-3-5-9(6-8)13(14,15)16/h3-6H,7H2,1-2H3,(H2,17,20)(H,18,19)/t12-/m0/s1
InChIKeyXMVFMACOXKPVGR-LBPRGKRZSA-N
MW320.34 g/mol
LogP1.89
Rot. Bonds5

About (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide

(2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 96528918) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID96528918
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name(2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCSCC(=O)N[C@](C)(C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O2S/c1-12(11(17)20,18-10(19)7-21-2)8-4-3-5-9(6-8)13(14,15)16/h3-6H,7H2,1-2H3,(H2,17,20)(H,18,19)/t12-/m0/s1
InChIKeyXMVFMACOXKPVGR-LBPRGKRZSA-N
XLogP1.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-aminoacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 119338792
4-amino-N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]butanamide
CID 119338802
2-(propylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 60796923
2-(3-pyrimidin-5-ylpropanoylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 167951535
2-(2-methoxypropanoylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 71977559
2-[[2-(2-methyl-4-nitroimidazol-1-yl)acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 146090656
N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]pyridine-2-carboxamide
CID 71977558
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 75244167
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
N-[1-amino-2-(3-chlorophenyl)-1-oxopropan-2-yl]-4-(methylamino)butanamide
CID 119810304
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide (CID 96528918) is (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide is CSCC(=O)N[C@](C)(C(N)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XMVFMACOXKPVGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-12(11(17)20,18-10(19)7-21-2)8-4-3-5-9(6-8)13(14,15)16/h3-6H,7H2,1-2H3,(H2,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 320.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 96528918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).