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

C37H39FN2O2 — CID 20544170

IUPAC1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)CC(CCCN2CCC(O)(c3ccc(F)cc3)CC2)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39FN2O2/c38-34-20-18-30(19-21-34)36(42)22-25-39(26-23-36)24-10-17-33-28-40(27-29-11-4-1-5-12-29)35(41)37(33,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-9,11-16,18-21,33,42H,10,17,22-28H2
InChIKeyKXFKXOHJPMCQJV-UHFFFAOYSA-N
MW562.73 g/mol
LogP6.53
Rot. Bonds9

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

1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one (PubChem CID 20544170) has the molecular formula C37H39FN2O2 and a molecular weight of 562.73 g/mol. Its IUPAC name is 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one
PubChem CID20544170
Molecular FormulaC37H39FN2O2
Molecular Weight562.73 g/mol
Exact Mass562.30
IUPAC Name1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)CC(CCCN2CCC(O)(c3ccc(F)cc3)CC2)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39FN2O2/c38-34-20-18-30(19-21-34)36(42)22-25-39(26-23-36)24-10-17-33-28-40(27-29-11-4-1-5-12-29)35(41)37(33,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-9,11-16,18-21,33,42H,10,17,22-28H2
InChIKeyKXFKXOHJPMCQJV-UHFFFAOYSA-N
XLogP6.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one (CID 20544170) is 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one is O=C1N(Cc2ccccc2)CC(CCCN2CCC(O)(c3ccc(F)cc3)CC2)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one?
The InChIKey is KXFKXOHJPMCQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN2O2/c38-34-20-18-30(19-21-34)36(42)22-25-39(26-23-36)24-10-17-33-28-40(27-29-11-4-1-5-12-29)35(41)37(33,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-9,11-16,18-21,33,42H,10,17,22-28H2.
What are the key properties of 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one?
1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one has a molecular weight of 562.73 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 20544170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).