3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C17H21F3N2O2 — CID 111122665

IUPAC3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(CO)CC2)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)13-1-3-14(4-2-13)22-10-7-15(16(22)24)21-8-5-12(11-23)6-9-21/h1-4,12,15,23H,5-11H2
InChIKeyJAIZYXOIIQLUSS-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.52
Rot. Bonds3

About 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 111122665) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID111122665
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(CO)CC2)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)13-1-3-14(4-2-13)22-10-7-15(16(22)24)21-8-5-12(11-23)6-9-21/h1-4,12,15,23H,5-11H2
InChIKeyJAIZYXOIIQLUSS-UHFFFAOYSA-N
XLogP2.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 111122665) is 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1C(N2CCC(CO)CC2)CCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is JAIZYXOIIQLUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-17(19,20)13-1-3-14(4-2-13)22-10-7-15(16(22)24)21-8-5-12(11-23)6-9-21/h1-4,12,15,23H,5-11H2.
What are the key properties of 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 342.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 111122665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).