(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

C12H19F3N2O — CID 104930310

IUPAC(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-8(2)7-10(16)11(18)17-5-3-9(4-6-17)12(13,14)15/h3,8,10H,4-7,16H2,1-2H3/t10-/m0/s1
InChIKeyWYCYQCMFYMCGBZ-JTQLQIEISA-N
MW264.29 g/mol
LogP2.08
Rot. Bonds3

About (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 104930310) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID104930310
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-8(2)7-10(16)11(18)17-5-3-9(4-6-17)12(13,14)15/h3,8,10H,4-7,16H2,1-2H3/t10-/m0/s1
InChIKeyWYCYQCMFYMCGBZ-JTQLQIEISA-N
XLogP2.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-1-(5,6-dihydropyridin-1(2H)-yl)-3-methylpentan-1-one
CID 10774283
2-Amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3-methyl-pentan-1-one
CID 44364213
2-[5-[2-[Ethyl(methyl)amino]ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide
CID 156283122
2-[5-[2-(Dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide
CID 156283183
2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N,4-dimethylpentanamide
CID 156283348
2-[5-[2-[ethyl(methyl)amino]ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N,4-dimethylpentanamide
CID 156283720
(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide
CID 175920251
3-cyclohexa-2,5-dien-1-yl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 16637629
N,4-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanamide
CID 53528514
4-amino-N-methyl-N-(3,3,3-trifluoropropyl)cyclopent-2-ene-1-carboxamide
CID 79207067
(4-Aminocyclopent-2-en-1-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 79207218
4-amino-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79208280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 104930310) is (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is CC(C)C[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is WYCYQCMFYMCGBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-8(2)7-10(16)11(18)17-5-3-9(4-6-17)12(13,14)15/h3,8,10H,4-7,16H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one has a molecular weight of 264.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 104930310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).