(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C14H17F5N2O — CID 139483931

IUPAC(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(/C(F)=C(F)\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C14H17F5N2O/c1-3-4-10(15)12(16)8(2)9-5-11(20)13(22)21(6-9)7-14(17,18)19/h3-4,9,11H,2,5-7,20H2,1H3/b4-3-,12-10-/t9-,11+/m1/s1
InChIKeyIJBAFIRWVLGWKX-UQJDNGSKSA-N
MW324.29 g/mol
LogP3.01
Rot. Bonds4

About (3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 139483931) has the molecular formula C14H17F5N2O and a molecular weight of 324.29 g/mol. Its IUPAC name is (3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID139483931
Molecular FormulaC14H17F5N2O
Molecular Weight324.29 g/mol
Exact Mass324.13
IUPAC Name(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C(/C(F)=C(F)\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C14H17F5N2O/c1-3-4-10(15)12(16)8(2)9-5-11(20)13(22)21(6-9)7-14(17,18)19/h3-4,9,11H,2,5-7,20H2,1H3/b4-3-,12-10-/t9-,11+/m1/s1
InChIKeyIJBAFIRWVLGWKX-UQJDNGSKSA-N
XLogP3.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.01
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)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (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) is (3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is C=C(/C(F)=C(F)\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is IJBAFIRWVLGWKX-UQJDNGSKSA-N. The full InChI is InChI=1S/C14H17F5N2O/c1-3-4-10(15)12(16)8(2)9-5-11(20)13(22)21(6-9)7-14(17,18)19/h3-4,9,11H,2,5-7,20H2,1H3/b4-3-,12-10-/t9-,11+/m1/s1.
What are the key properties of (3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 324.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 139483931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).