(3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one

C16H21F5N2O2 — CID 139483886

IUPAC(3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one
SMILESC=C(/C(F)=C(F)\C=C/C)[C@@H]1C[C@H](N)C(=O)N(C[C@H](O)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C16H21F5N2O2/c1-4-5-11(17)14(18)8(2)10-6-12(22)15(25)23(9(10)3)7-13(24)16(19,20)21/h4-5,9-10,12-13,24H,2,6-7,22H2,1,3H3/b5-4-,14-11-/t9-,10+,12+,13+/m1/s1
InChIKeyRLFXJDFOANNHNP-MAOIYLBGSA-N
MW368.35 g/mol
LogP2.76
Rot. Bonds5

About (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one

(3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one (PubChem CID 139483886) has the molecular formula C16H21F5N2O2 and a molecular weight of 368.35 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one
PubChem CID139483886
Molecular FormulaC16H21F5N2O2
Molecular Weight368.35 g/mol
Exact Mass368.15
IUPAC Name(3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one
SMILESC=C(/C(F)=C(F)\C=C/C)[C@@H]1C[C@H](N)C(=O)N(C[C@H](O)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C16H21F5N2O2/c1-4-5-11(17)14(18)8(2)10-6-12(22)15(25)23(9(10)3)7-13(24)16(19,20)21/h4-5,9-10,12-13,24H,2,6-7,22H2,1,3H3/b5-4-,14-11-/t9-,10+,12+,13+/m1/s1
InChIKeyRLFXJDFOANNHNP-MAOIYLBGSA-N
XLogP2.76
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(3,3,3-trifluoropropyl)piperidin-2-one
CID 139483890
(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 139483931
(3S,5S,6R)-3-amino-6-methyl-5-(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 144380762
(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
(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
5-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-hydroxyethyl)-6-methyl-3-(methylamino)piperidin-2-one
CID 155738522

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one (CID 139483886) is (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one is C=C(/C(F)=C(F)\C=C/C)[C@@H]1C[C@H](N)C(=O)N(C[C@H](O)C(F)(F)F)[C@@H]1C.
What is the InChIKey of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one?
The InChIKey is RLFXJDFOANNHNP-MAOIYLBGSA-N. The full InChI is InChI=1S/C16H21F5N2O2/c1-4-5-11(17)14(18)8(2)10-6-12(22)15(25)23(9(10)3)7-13(24)16(19,20)21/h4-5,9-10,12-13,24H,2,6-7,22H2,1,3H3/b5-4-,14-11-/t9-,10+,12+,13+/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one?
(3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one has a molecular weight of 368.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-6-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-2-one is sourced from PubChem (CID 139483886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).