(3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one

C14H17F3N2O — CID 69096673

IUPAC(3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one
SMILESCCN1C(=O)[C@@H](N)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C
InChIInChI=1S/C14H17F3N2O/c1-3-19-7(2)9(6-12(18)14(19)20)10-4-8(15)5-11(16)13(10)17/h4-5,7,9,12H,3,6,18H2,1-2H3/t7-,9-,12+/m1/s1
InChIKeyPABAXXBIWMVASR-GMEUVTARSA-N
MW286.30 g/mol
LogP2.16
Rot. Bonds2

About (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one

(3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one (PubChem CID 69096673) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one
PubChem CID69096673
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one
SMILESCCN1C(=O)[C@@H](N)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C
InChIInChI=1S/C14H17F3N2O/c1-3-19-7(2)9(6-12(18)14(19)20)10-4-8(15)5-11(16)13(10)17/h4-5,7,9,12H,3,6,18H2,1-2H3/t7-,9-,12+/m1/s1
InChIKeyPABAXXBIWMVASR-GMEUVTARSA-N
XLogP2.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one (CID 69096673) is (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one is CCN1C(=O)[C@@H](N)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C.
What is the InChIKey of (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one?
The InChIKey is PABAXXBIWMVASR-GMEUVTARSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-3-19-7(2)9(6-12(18)14(19)20)10-4-8(15)5-11(16)13(10)17/h4-5,7,9,12H,3,6,18H2,1-2H3/t7-,9-,12+/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one?
(3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one has a molecular weight of 286.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-3-amino-1-ethyl-6-methyl-5-(2,3,5-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 69096673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).