(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide

C13H20F3N3O2 — CID 104930314

IUPAC(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3N3O2/c1-8(2)11(17)12(21)18-7-10(20)19-5-3-9(4-6-19)13(14,15)16/h3,8,11H,4-7,17H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyRFKJRFSDJRPFSH-NSHDSACASA-N
MW307.32 g/mol
LogP0.81
Rot. Bonds4

About (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide (PubChem CID 104930314) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide
PubChem CID104930314
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3N3O2/c1-8(2)11(17)12(21)18-7-10(20)19-5-3-9(4-6-19)13(14,15)16/h3,8,11H,4-7,17H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyRFKJRFSDJRPFSH-NSHDSACASA-N
XLogP0.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide (CID 104930314) is (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide is CC(C)[C@H](N)C(=O)NCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide?
The InChIKey is RFKJRFSDJRPFSH-NSHDSACASA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-8(2)11(17)12(21)18-7-10(20)19-5-3-9(4-6-19)13(14,15)16/h3,8,11H,4-7,17H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide has a molecular weight of 307.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide is sourced from PubChem (CID 104930314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).