(3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one

C15H23F3N2O2 — CID 122678509

IUPAC(3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one
SMILESC=C/C=C1/C(=O)N(CCCCC(C)C(F)(F)F)CCN1CO
InChIInChI=1S/C15H23F3N2O2/c1-3-6-13-14(22)19(9-10-20(13)11-21)8-5-4-7-12(2)15(16,17)18/h3,6,12,21H,1,4-5,7-11H2,2H3/b13-6-
InChIKeyMMPPNNPTACRACY-MLPAPPSSSA-N
MW320.36 g/mol
LogP2.52
Rot. Bonds7

About (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one

(3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one (PubChem CID 122678509) has the molecular formula C15H23F3N2O2 and a molecular weight of 320.36 g/mol. Its IUPAC name is (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one.

Molecular Properties

Compound Name(3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one
PubChem CID122678509
Molecular FormulaC15H23F3N2O2
Molecular Weight320.36 g/mol
Exact Mass320.17
IUPAC Name(3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one
SMILESC=C/C=C1/C(=O)N(CCCCC(C)C(F)(F)F)CCN1CO
InChIInChI=1S/C15H23F3N2O2/c1-3-6-13-14(22)19(9-10-20(13)11-21)8-5-4-7-12(2)15(16,17)18/h3,6,12,21H,1,4-5,7-11H2,2H3/b13-6-
InChIKeyMMPPNNPTACRACY-MLPAPPSSSA-N
XLogP2.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-Oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]pyridin-2-one
CID 45805052
5-Amino-1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]pyridin-2-one
CID 62814785
1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyridin-2-one
CID 93608710
1-[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyridin-2-one
CID 93608711
6-(8,8-Difluoro-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-methylpyridin-2-one
CID 131688789
1-[2-(3-Methylpiperidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 133819717
1-[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 133958828

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one?
The IUPAC name of (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one (CID 122678509) is (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one.
What is the SMILES notation for (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one?
The canonical SMILES for (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one is C=C/C=C1/C(=O)N(CCCCC(C)C(F)(F)F)CCN1CO.
What is the InChIKey of (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one?
The InChIKey is MMPPNNPTACRACY-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H23F3N2O2/c1-3-6-13-14(22)19(9-10-20(13)11-21)8-5-4-7-12(2)15(16,17)18/h3,6,12,21H,1,4-5,7-11H2,2H3/b13-6-.
What are the key properties of (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one?
(3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one has a molecular weight of 320.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(hydroxymethyl)-3-prop-2-enylidene-1-(6,6,6-trifluoro-5-methylhexyl)piperazin-2-one is sourced from PubChem (CID 122678509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).