5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C25H29FN2O3 — CID 45250215

IUPAC5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCC(CCC(=O)N2CCC(Oc3ccccc3F)CC2)(Cc2ccccc2)N1
InChIInChI=1S/C25H29FN2O3/c26-21-8-4-5-9-22(21)31-20-12-16-28(17-13-20)24(30)11-15-25(14-10-23(29)27-25)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2,(H,27,29)
InChIKeyMKQLLIZFTHPQJU-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.87
Rot. Bonds7

About 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 45250215) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID45250215
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCC(CCC(=O)N2CCC(Oc3ccccc3F)CC2)(Cc2ccccc2)N1
InChIInChI=1S/C25H29FN2O3/c26-21-8-4-5-9-22(21)31-20-12-16-28(17-13-20)24(30)11-15-25(14-10-23(29)27-25)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2,(H,27,29)
InChIKeyMKQLLIZFTHPQJU-UHFFFAOYSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42449550
5-benzyl-5-[3-oxo-3-(3-phenylmethoxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 45218860
5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45168482
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42212296
(5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42406412
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 45188730
(5S)-5-[3-[(3S)-3-benzoylpiperidin-1-yl]-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 42238090
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 118756315
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-(4-pyridin-3-yloxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 42438377
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42369963

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 45250215) is 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is O=C1CCC(CCC(=O)N2CCC(Oc3ccccc3F)CC2)(Cc2ccccc2)N1.
What is the InChIKey of 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is MKQLLIZFTHPQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c26-21-8-4-5-9-22(21)31-20-12-16-28(17-13-20)24(30)11-15-25(14-10-23(29)27-25)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2,(H,27,29).
What are the key properties of 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 424.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 45250215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).