(5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one

C15H15F6NO — CID 118030707

IUPAC(5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
SMILESCC1C[C@@H](c2c(F)ccc(F)c2F)[C@@H](C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C15H15F6NO/c1-7-5-9(12-10(16)3-4-11(17)13(12)18)8(2)22(14(7)23)6-15(19,20)21/h3-4,7-9H,5-6H2,1-2H3/t7?,8-,9-/m1/s1
InChIKeyPYFZQPFYOSEGCB-CFCGPWAMSA-N
MW339.28 g/mol
LogP4.01
Rot. Bonds2

About (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one

(5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one (PubChem CID 118030707) has the molecular formula C15H15F6NO and a molecular weight of 339.28 g/mol. Its IUPAC name is (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
PubChem CID118030707
Molecular FormulaC15H15F6NO
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC Name(5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
SMILESCC1C[C@@H](c2c(F)ccc(F)c2F)[C@@H](C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C15H15F6NO/c1-7-5-9(12-10(16)3-4-11(17)13(12)18)8(2)22(14(7)23)6-15(19,20)21/h3-4,7-9H,5-6H2,1-2H3/t7?,8-,9-/m1/s1
InChIKeyPYFZQPFYOSEGCB-CFCGPWAMSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one?
The IUPAC name of (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one (CID 118030707) is (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one?
The canonical SMILES for (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one is CC1C[C@@H](c2c(F)ccc(F)c2F)[C@@H](C)N(CC(F)(F)F)C1=O.
What is the InChIKey of (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one?
The InChIKey is PYFZQPFYOSEGCB-CFCGPWAMSA-N. The full InChI is InChI=1S/C15H15F6NO/c1-7-5-9(12-10(16)3-4-11(17)13(12)18)8(2)22(14(7)23)6-15(19,20)21/h3-4,7-9H,5-6H2,1-2H3/t7?,8-,9-/m1/s1.
What are the key properties of (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one?
(5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one has a molecular weight of 339.28 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 118030707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).