4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C16H19F3N2O2 — CID 23081373

IUPAC4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCC1(CN2CCN(Cc3ccc(C(F)(F)F)cc3)C(=O)C2)CO1
InChIInChI=1S/C16H19F3N2O2/c1-15(11-23-15)10-20-6-7-21(14(22)9-20)8-12-2-4-13(5-3-12)16(17,18)19/h2-5H,6-11H2,1H3
InChIKeyOWKLGBFZVRAVPN-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.14
Rot. Bonds4

About 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one

4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 23081373) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID23081373
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCC1(CN2CCN(Cc3ccc(C(F)(F)F)cc3)C(=O)C2)CO1
InChIInChI=1S/C16H19F3N2O2/c1-15(11-23-15)10-20-6-7-21(14(22)9-20)8-12-2-4-13(5-3-12)16(17,18)19/h2-5H,6-11H2,1H3
InChIKeyOWKLGBFZVRAVPN-UHFFFAOYSA-N
XLogP2.14
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 23081373) is 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CC1(CN2CCN(Cc3ccc(C(F)(F)F)cc3)C(=O)C2)CO1.
What is the InChIKey of 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is OWKLGBFZVRAVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-15(11-23-15)10-20-6-7-21(14(22)9-20)8-12-2-4-13(5-3-12)16(17,18)19/h2-5H,6-11H2,1H3.
What are the key properties of 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 328.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyloxiran-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 23081373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).