(3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one

C16H22F4N2O — CID 139483887

IUPAC(3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(/C(C)=C(F)\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIInChI=1S/C16H22F4N2O/c1-5-6-13(17)10(3)9(2)12-7-14(21)15(23)22(11(12)4)8-16(18,19)20/h5-6,11-12,14H,2,7-8,21H2,1,3-4H3/b6-5-,13-10+/t11-,12+,14+/m1/s1
InChIKeyQDJLOADLQGGFBC-RVYLVRAUSA-N
MW334.36 g/mol
LogP3.49
Rot. Bonds4

About (3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 139483887) has the molecular formula C16H22F4N2O and a molecular weight of 334.36 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-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-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID139483887
Molecular FormulaC16H22F4N2O
Molecular Weight334.36 g/mol
Exact Mass334.17
IUPAC Name(3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(/C(C)=C(F)\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIInChI=1S/C16H22F4N2O/c1-5-6-13(17)10(3)9(2)12-7-14(21)15(23)22(11(12)4)8-16(18,19)20/h5-6,11-12,14H,2,7-8,21H2,1,3-4H3/b6-5-,13-10+/t11-,12+,14+/m1/s1
InChIKeyQDJLOADLQGGFBC-RVYLVRAUSA-N
XLogP3.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.49
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-[(3E,5Z)-4-fluoro-3-methylhepta-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-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 139483887) is (3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-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-[(3E,5Z)-4-fluoro-3-methylhepta-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-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one is C=C(/C(C)=C(F)\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-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is QDJLOADLQGGFBC-RVYLVRAUSA-N. The full InChI is InChI=1S/C16H22F4N2O/c1-5-6-13(17)10(3)9(2)12-7-14(21)15(23)22(11(12)4)8-16(18,19)20/h5-6,11-12,14H,2,7-8,21H2,1,3-4H3/b6-5-,13-10+/t11-,12+,14+/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 334.36 g/mol, XLogP of 3.49, 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-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 139483887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).