6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one

C17H17F6NO — CID 90064480

IUPAC6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one
SMILESC=CCC1CC(c2cc(F)cc(F)c2F)C(C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C17H17F6NO/c1-3-4-10-5-12(13-6-11(18)7-14(19)15(13)20)9(2)24(16(10)25)8-17(21,22)23/h3,6-7,9-10,12H,1,4-5,8H2,2H3
InChIKeyGVSGJIVGEGJGFT-UHFFFAOYSA-N
MW365.32 g/mol
LogP4.56
Rot. Bonds4

About 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one

6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one (PubChem CID 90064480) has the molecular formula C17H17F6NO and a molecular weight of 365.32 g/mol. Its IUPAC name is 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one
PubChem CID90064480
Molecular FormulaC17H17F6NO
Molecular Weight365.32 g/mol
Exact Mass365.12
IUPAC Name6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one
SMILESC=CCC1CC(c2cc(F)cc(F)c2F)C(C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C17H17F6NO/c1-3-4-10-5-12(13-6-11(18)7-14(19)15(13)20)9(2)24(16(10)25)8-17(21,22)23/h3,6-7,9-10,12H,1,4-5,8H2,2H3
InChIKeyGVSGJIVGEGJGFT-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one?
The IUPAC name of 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one (CID 90064480) is 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one?
The canonical SMILES for 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one is C=CCC1CC(c2cc(F)cc(F)c2F)C(C)N(CC(F)(F)F)C1=O.
What is the InChIKey of 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one?
The InChIKey is GVSGJIVGEGJGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO/c1-3-4-10-5-12(13-6-11(18)7-14(19)15(13)20)9(2)24(16(10)25)8-17(21,22)23/h3,6-7,9-10,12H,1,4-5,8H2,2H3.
What are the key properties of 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one?
6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one has a molecular weight of 365.32 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-2-enyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 90064480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).