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

C15H18F6N2O — CID 139483884

IUPAC(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one
SMILESC=C(/C(F)=C(F)\C=C(/C)F)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIInChI=1S/C15H18F6N2O/c1-7(16)4-11(17)13(18)8(2)10-5-12(22)14(24)23(9(10)3)6-15(19,20)21/h4,9-10,12H,2,5-6,22H2,1,3H3/b7-4+,13-11-/t9-,10+,12+/m1/s1
InChIKeyDORLFASBUFNQRO-JLCVOJQASA-N
MW356.31 g/mol
LogP3.69
Rot. Bonds4

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

(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one (PubChem CID 139483884) has the molecular formula C15H18F6N2O and a molecular weight of 356.31 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one
PubChem CID139483884
Molecular FormulaC15H18F6N2O
Molecular Weight356.31 g/mol
Exact Mass356.13
IUPAC Name(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one
SMILESC=C(/C(F)=C(F)\C=C(/C)F)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIInChI=1S/C15H18F6N2O/c1-7(16)4-11(17)13(18)8(2)10-5-12(22)14(24)23(9(10)3)6-15(19,20)21/h4,9-10,12H,2,5-6,22H2,1,3H3/b7-4+,13-11-/t9-,10+,12+/m1/s1
InChIKeyDORLFASBUFNQRO-JLCVOJQASA-N
XLogP3.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.69
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-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one (CID 139483884) is (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one is C=C(/C(F)=C(F)\C=C(/C)F)[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-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one?
The InChIKey is DORLFASBUFNQRO-JLCVOJQASA-N. The full InChI is InChI=1S/C15H18F6N2O/c1-7(16)4-11(17)13(18)8(2)10-5-12(22)14(24)23(9(10)3)6-15(19,20)21/h4,9-10,12H,2,5-6,22H2,1,3H3/b7-4+,13-11-/t9-,10+,12+/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one?
(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one has a molecular weight of 356.31 g/mol, XLogP of 3.69, 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-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one is sourced from PubChem (CID 139483884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).