(2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide

C13H16F3N3O3 — CID 94026741

IUPAC(2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide
SMILESCC(=O)N[C@H](C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O)C(C)C
InChIInChI=1S/C13H16F3N3O3/c1-6(2)10(18-7(3)20)12(22)19-9-4-8(13(14,15)16)5-17-11(9)21/h4-6,10H,1-3H3,(H,17,21)(H,18,20)(H,19,22)/t10-/m0/s1
InChIKeyVLSCBYJDJQBOCF-JTQLQIEISA-N
MW319.28 g/mol
LogP1.49
Rot. Bonds4

About (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide

(2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide (PubChem CID 94026741) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide
PubChem CID94026741
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name(2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide
SMILESCC(=O)N[C@H](C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O)C(C)C
InChIInChI=1S/C13H16F3N3O3/c1-6(2)10(18-7(3)20)12(22)19-9-4-8(13(14,15)16)5-17-11(9)21/h4-6,10H,1-3H3,(H,17,21)(H,18,20)(H,19,22)/t10-/m0/s1
InChIKeyVLSCBYJDJQBOCF-JTQLQIEISA-N
XLogP1.49
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide (CID 94026741) is (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide is CC(=O)N[C@H](C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide?
The InChIKey is VLSCBYJDJQBOCF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-6(2)10(18-7(3)20)12(22)19-9-4-8(13(14,15)16)5-17-11(9)21/h4-6,10H,1-3H3,(H,17,21)(H,18,20)(H,19,22)/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide?
(2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide has a molecular weight of 319.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide is sourced from PubChem (CID 94026741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).