5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

C28H29FN2O2 — CID 45179155

IUPAC5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCC(=O)N2CCCC2c2ccc(F)cc2)(Cc2cccc3ccccc23)N1
InChIInChI=1S/C28H29FN2O2/c29-23-12-10-21(11-13-23)25-9-4-18-31(25)27(33)15-17-28(16-14-26(32)30-28)19-22-7-3-6-20-5-1-2-8-24(20)22/h1-3,5-8,10-13,25H,4,9,14-19H2,(H,30,32)
InChIKeyGHFAJNITURECPT-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.31
Rot. Bonds6

About 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one (PubChem CID 45179155) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
PubChem CID45179155
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCC(=O)N2CCCC2c2ccc(F)cc2)(Cc2cccc3ccccc23)N1
InChIInChI=1S/C28H29FN2O2/c29-23-12-10-21(11-13-23)25-9-4-18-31(25)27(33)15-17-28(16-14-26(32)30-28)19-22-7-3-6-20-5-1-2-8-24(20)22/h1-3,5-8,10-13,25H,4,9,14-19H2,(H,30,32)
InChIKeyGHFAJNITURECPT-UHFFFAOYSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-(naphthalen-1-ylmethyl)-5-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]pyrrolidin-2-one
CID 42407319
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45235007
(5S)-5-[3-[(2S)-2-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
CID 42323302
methyl (2S)-1-[3-[(2S)-2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]pyrrolidine-2-carboxylate
CID 26350006
1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 26354408
(5S)-5-[3-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 26354891
(5S)-5-[3-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 26354887
N-[(3S)-1-benzylpiperidin-3-yl]-3-[(2S)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 26277274
N-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 26275115
(5S)-5-[3-[4-[(R)-hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
CID 42172036
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45219121

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one (CID 45179155) is 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one is O=C1CCC(CCC(=O)N2CCCC2c2ccc(F)cc2)(Cc2cccc3ccccc23)N1.
What is the InChIKey of 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is GHFAJNITURECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-23-12-10-21(11-13-23)25-9-4-18-31(25)27(33)15-17-28(16-14-26(32)30-28)19-22-7-3-6-20-5-1-2-8-24(20)22/h1-3,5-8,10-13,25H,4,9,14-19H2,(H,30,32).
What are the key properties of 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one?
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 444.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 45179155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).