1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one

C17H20F4N2O — CID 122138464

IUPAC1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H20F4N2O/c18-13-4-3-12(15(10-13)17(19,20)21)11-22-8-5-14(6-9-22)23-7-1-2-16(23)24/h3-4,10,14H,1-2,5-9,11H2
InChIKeyKFJFLUANUDIYGJ-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.43
Rot. Bonds3

About 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 122138464) has the molecular formula C17H20F4N2O and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID122138464
Molecular FormulaC17H20F4N2O
Molecular Weight344.35 g/mol
Exact Mass344.15
IUPAC Name1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H20F4N2O/c18-13-4-3-12(15(10-13)17(19,20)21)11-22-8-5-14(6-9-22)23-7-1-2-16(23)24/h3-4,10,14H,1-2,5-9,11H2
InChIKeyKFJFLUANUDIYGJ-UHFFFAOYSA-N
XLogP3.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one (CID 122138464) is 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one is O=C1CCCN1C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is KFJFLUANUDIYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N2O/c18-13-4-3-12(15(10-13)17(19,20)21)11-22-8-5-14(6-9-22)23-7-1-2-16(23)24/h3-4,10,14H,1-2,5-9,11H2.
What are the key properties of 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 344.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 122138464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).