propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate

C15H19F3N2O3S — CID 3859913

IUPACpropan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate
SMILESCSCCC(NC(=O)c1ccc(C(F)(F)F)nc1)C(=O)OC(C)C
InChIInChI=1S/C15H19F3N2O3S/c1-9(2)23-14(22)11(6-7-24-3)20-13(21)10-4-5-12(19-8-10)15(16,17)18/h4-5,8-9,11H,6-7H2,1-3H3,(H,20,21)
InChIKeyJXAJXULZSCSVQT-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.90
Rot. Bonds7

About propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate

propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate (PubChem CID 3859913) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate
PubChem CID3859913
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC Namepropan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate
SMILESCSCCC(NC(=O)c1ccc(C(F)(F)F)nc1)C(=O)OC(C)C
InChIInChI=1S/C15H19F3N2O3S/c1-9(2)23-14(22)11(6-7-24-3)20-13(21)10-4-5-12(19-8-10)15(16,17)18/h4-5,8-9,11H,6-7H2,1-3H3,(H,20,21)
InChIKeyJXAJXULZSCSVQT-UHFFFAOYSA-N
XLogP2.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-aminopropan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 104872787
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
N-[(2S,3S)-3-methylpentan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 94663314
propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate
CID 3670358
N-[4-(propan-2-ylcarbamoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 131941411
3-hydroxy-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 43638815
(2R)-3-hydroxy-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 80749875
4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
CID 43638813
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982727
N-(1-aminobutan-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 65193836
(2R)-2-[(6-methoxypyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906521
[(1S)-1-cyanoethyl] (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982728

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate?
The IUPAC name of propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate (CID 3859913) is propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate.
What is the SMILES notation for propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate?
The canonical SMILES for propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate is CSCCC(NC(=O)c1ccc(C(F)(F)F)nc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate?
The InChIKey is JXAJXULZSCSVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3S/c1-9(2)23-14(22)11(6-7-24-3)20-13(21)10-4-5-12(19-8-10)15(16,17)18/h4-5,8-9,11H,6-7H2,1-3H3,(H,20,21).
What are the key properties of propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate?
propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate has a molecular weight of 364.39 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 3859913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).