1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one

C35H33F2N3O2 — CID 45109879

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H33F2N3O2/c36-30-15-11-28(12-16-30)35(29-13-17-31(37)18-14-29)19-20-40(34(35)42)25-32(41)38-21-23-39(24-22-38)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-18,33H,19-25H2
InChIKeyPRFPQFGVAALIMH-UHFFFAOYSA-N
MW565.66 g/mol
LogP5.42
Rot. Bonds7

About 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one

1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 45109879) has the molecular formula C35H33F2N3O2 and a molecular weight of 565.66 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one
PubChem CID45109879
Molecular FormulaC35H33F2N3O2
Molecular Weight565.66 g/mol
Exact Mass565.25
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H33F2N3O2/c36-30-15-11-28(12-16-30)35(29-13-17-31(37)18-14-29)19-20-40(34(35)42)25-32(41)38-21-23-39(24-22-38)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-18,33H,19-25H2
InChIKeyPRFPQFGVAALIMH-UHFFFAOYSA-N
XLogP5.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one (CID 45109879) is 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one is O=C(CN1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is PRFPQFGVAALIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N3O2/c36-30-15-11-28(12-16-30)35(29-13-17-31(37)18-14-29)19-20-40(34(35)42)25-32(41)38-21-23-39(24-22-38)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-18,33H,19-25H2.
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one?
1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 565.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 45109879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).