[4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate

C33H37FN2O3 — CID 20544110

IUPAC[4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccc(F)cc2)CCN(CCCC2CNC(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H37FN2O3/c1-2-30(37)39-32(25-15-17-29(34)18-16-25)19-22-36(23-20-32)21-9-14-28-24-35-31(38)33(28,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28H,2,9,14,19-24H2,1H3,(H,35,38)
InChIKeyQMRLFKOFEQNLJK-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.58
Rot. Bonds9

About [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate

[4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate (PubChem CID 20544110) has the molecular formula C33H37FN2O3 and a molecular weight of 528.67 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate
PubChem CID20544110
Molecular FormulaC33H37FN2O3
Molecular Weight528.67 g/mol
Exact Mass528.28
IUPAC Name[4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccc(F)cc2)CCN(CCCC2CNC(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H37FN2O3/c1-2-30(37)39-32(25-15-17-29(34)18-16-25)19-22-36(23-20-32)21-9-14-28-24-35-31(38)33(28,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28H,2,9,14,19-24H2,1H3,(H,35,38)
InChIKeyQMRLFKOFEQNLJK-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate?
The IUPAC name of [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate (CID 20544110) is [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate.
What is the SMILES notation for [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate?
The canonical SMILES for [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate is CCC(=O)OC1(c2ccc(F)cc2)CCN(CCCC2CNC(=O)C2(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate?
The InChIKey is QMRLFKOFEQNLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O3/c1-2-30(37)39-32(25-15-17-29(34)18-16-25)19-22-36(23-20-32)21-9-14-28-24-35-31(38)33(28,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28H,2,9,14,19-24H2,1H3,(H,35,38).
What are the key properties of [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate?
[4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate has a molecular weight of 528.67 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1-[3-(5-oxo-4,4-diphenylpyrrolidin-3-yl)propyl]piperidin-4-yl] propanoate is sourced from PubChem (CID 20544110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).