(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one

C15H21F3N2O — CID 149390426

IUPAC(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIInChI=1S/C15H21F3N2O/c1-4-5-6-7-10(2)12-8-13(19)14(21)20(11(12)3)9-15(16,17)18/h4-7,11-13H,2,8-9,19H2,1,3H3/b5-4-,7-6-/t11-,12+,13+/m1/s1
InChIKeyYNKJDEOLUGKJAW-GVKJJDKASA-N
MW302.34 g/mol
LogP2.80
Rot. Bonds4

About (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 149390426) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID149390426
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIInChI=1S/C15H21F3N2O/c1-4-5-6-7-10(2)12-8-13(19)14(21)20(11(12)3)9-15(16,17)18/h4-7,11-13H,2,8-9,19H2,1,3H3/b5-4-,7-6-/t11-,12+,13+/m1/s1
InChIKeyYNKJDEOLUGKJAW-GVKJJDKASA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 149390426) is (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one is C=C(/C=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C.
What is the InChIKey of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is YNKJDEOLUGKJAW-GVKJJDKASA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-4-5-6-7-10(2)12-8-13(19)14(21)20(11(12)3)9-15(16,17)18/h4-7,11-13H,2,8-9,19H2,1,3H3/b5-4-,7-6-/t11-,12+,13+/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 302.34 g/mol, XLogP of 2.80, 4 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-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 149390426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).