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

C16H23F3N2O — CID 155476306

IUPAC(3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(/C=C\C(C)=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIInChI=1S/C16H23F3N2O/c1-5-10(2)6-7-11(3)13-8-14(20)15(22)21(12(13)4)9-16(17,18)19/h5-7,12-14H,3,8-9,20H2,1-2,4H3/b7-6-,10-5-/t12-,13+,14+/m1/s1
InChIKeyUUKHZKVNAAQTJD-MPZHYVPBSA-N
MW316.37 g/mol
LogP3.19
Rot. Bonds4

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

(3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 155476306) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID155476306
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name(3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(/C=C\C(C)=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIInChI=1S/C16H23F3N2O/c1-5-10(2)6-7-11(3)13-8-14(20)15(22)21(12(13)4)9-16(17,18)19/h5-7,12-14H,3,8-9,20H2,1-2,4H3/b7-6-,10-5-/t12-,13+,14+/m1/s1
InChIKeyUUKHZKVNAAQTJD-MPZHYVPBSA-N
XLogP3.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.19
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-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 155476306) is (3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is C=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-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is UUKHZKVNAAQTJD-MPZHYVPBSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-5-10(2)6-7-11(3)13-8-14(20)15(22)21(12(13)4)9-16(17,18)19/h5-7,12-14H,3,8-9,20H2,1-2,4H3/b7-6-,10-5-/t12-,13+,14+/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S,5S,6R)-3-amino-6-methyl-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 316.37 g/mol, XLogP of 3.19, 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-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 155476306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).