4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one

C33H39FN2O2 — CID 57050352

IUPAC4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one
SMILESCCCOC1(c2ccc(F)cc2)CCN(CCCC2CNC(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H39FN2O2/c1-2-24-38-32(26-15-17-30(34)18-16-26)19-22-36(23-20-32)21-9-14-29-25-35-31(37)33(29,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,29H,2,9,14,19-25H2,1H3,(H,35,37)
InChIKeyPPYSOENGDUMNPH-UHFFFAOYSA-N
MW514.69 g/mol
LogP6.06
Rot. Bonds10

About 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one

4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one (PubChem CID 57050352) has the molecular formula C33H39FN2O2 and a molecular weight of 514.69 g/mol. Its IUPAC name is 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one
PubChem CID57050352
Molecular FormulaC33H39FN2O2
Molecular Weight514.69 g/mol
Exact Mass514.30
IUPAC Name4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one
SMILESCCCOC1(c2ccc(F)cc2)CCN(CCCC2CNC(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H39FN2O2/c1-2-24-38-32(26-15-17-30(34)18-16-26)19-22-36(23-20-32)21-9-14-29-25-35-31(37)33(29,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,29H,2,9,14,19-25H2,1H3,(H,35,37)
InChIKeyPPYSOENGDUMNPH-UHFFFAOYSA-N
XLogP6.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one (CID 57050352) is 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one is CCCOC1(c2ccc(F)cc2)CCN(CCCC2CNC(=O)C2(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one?
The InChIKey is PPYSOENGDUMNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O2/c1-2-24-38-32(26-15-17-30(34)18-16-26)19-22-36(23-20-32)21-9-14-29-25-35-31(37)33(29,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,29H,2,9,14,19-25H2,1H3,(H,35,37).
What are the key properties of 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one?
4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one has a molecular weight of 514.69 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-fluorophenyl)-4-propoxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 57050352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).