4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one

C32H35F3N2O2 — CID 20544106

IUPAC4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one
SMILESCN1CC(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C32H35F3N2O2/c1-36-23-28(31(29(36)38,24-10-4-2-5-11-24)25-12-6-3-7-13-25)16-9-19-37-20-17-30(39,18-21-37)26-14-8-15-27(22-26)32(33,34)35/h2-8,10-15,22,28,39H,9,16-21,23H2,1H3
InChIKeySZSTUSHFZAJTAQ-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.84
Rot. Bonds7

About 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one

4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one (PubChem CID 20544106) has the molecular formula C32H35F3N2O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one
PubChem CID20544106
Molecular FormulaC32H35F3N2O2
Molecular Weight536.64 g/mol
Exact Mass536.27
IUPAC Name4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one
SMILESCN1CC(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C32H35F3N2O2/c1-36-23-28(31(29(36)38,24-10-4-2-5-11-24)25-12-6-3-7-13-25)16-9-19-37-20-17-30(39,18-21-37)26-14-8-15-27(22-26)32(33,34)35/h2-8,10-15,22,28,39H,9,16-21,23H2,1H3
InChIKeySZSTUSHFZAJTAQ-UHFFFAOYSA-N
XLogP5.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one (CID 20544106) is 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one is CN1CC(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)C(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one?
The InChIKey is SZSTUSHFZAJTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O2/c1-36-23-28(31(29(36)38,24-10-4-2-5-11-24)25-12-6-3-7-13-25)16-9-19-37-20-17-30(39,18-21-37)26-14-8-15-27(22-26)32(33,34)35/h2-8,10-15,22,28,39H,9,16-21,23H2,1H3.
What are the key properties of 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one?
4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one has a molecular weight of 536.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 20544106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).