2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

C12H19F3N2O2 — CID 114489915

IUPAC2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCOCCCC(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2/c1-19-8-2-3-10(16)11(18)17-6-4-9(5-7-17)12(13,14)15/h4,10H,2-3,5-8,16H2,1H3
InChIKeyLEFLLLDPWJBBTR-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.46
Rot. Bonds5

About 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 114489915) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID114489915
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCOCCCC(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2/c1-19-8-2-3-10(16)11(18)17-6-4-9(5-7-17)12(13,14)15/h4,10H,2-3,5-8,16H2,1H3
InChIKeyLEFLLLDPWJBBTR-UHFFFAOYSA-N
XLogP1.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107570789
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 113976159
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 114489804
2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489930
[4-amino-5-oxo-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl] carbamate
CID 153803017
2-amino-N-ethyl-5-methoxy-N-(2-methylprop-2-enyl)pentanamide
CID 81081343
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-5-methoxypentanamide
CID 81082236
2-amino-5-methoxy-N-(3-methylbut-2-enyl)pentanamide
CID 106187345
2-amino-5-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 106314009
2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-5-methoxypentan-1-one
CID 114409108
2-amino-5-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409513
2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 114409887

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 114489915) is 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is COCCCC(N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is LEFLLLDPWJBBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-19-8-2-3-10(16)11(18)17-6-4-9(5-7-17)12(13,14)15/h4,10H,2-3,5-8,16H2,1H3.
What are the key properties of 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one has a molecular weight of 280.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 114489915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).