1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one

C30H30F3N3O2 — CID 45274309

IUPAC1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H30F3N3O2/c31-30(32,33)26-13-7-8-23(20-26)21-34-16-18-35(19-17-34)27(37)22-36-15-14-29(28(36)38,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,20H,14-19,21-22H2
InChIKeyOHXSDNZBUHXPTO-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.57
Rot. Bonds6

About 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one

1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one (PubChem CID 45274309) has the molecular formula C30H30F3N3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one
PubChem CID45274309
Molecular FormulaC30H30F3N3O2
Molecular Weight521.58 g/mol
Exact Mass521.23
IUPAC Name1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H30F3N3O2/c31-30(32,33)26-13-7-8-23(20-26)21-34-16-18-35(19-17-34)27(37)22-36-15-14-29(28(36)38,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,20H,14-19,21-22H2
InChIKeyOHXSDNZBUHXPTO-UHFFFAOYSA-N
XLogP4.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one (CID 45274309) is 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one is O=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one?
The InChIKey is OHXSDNZBUHXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O2/c31-30(32,33)26-13-7-8-23(20-26)21-34-16-18-35(19-17-34)27(37)22-36-15-14-29(28(36)38,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,20H,14-19,21-22H2.
What are the key properties of 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one?
1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one has a molecular weight of 521.58 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 45274309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).