3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one

C28H37F2N5O — CID 67360562

IUPAC3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one
SMILESO=C1NCCC1(CC(c1ccc(F)cc1)N1CCNCC1)CC(c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C28H37F2N5O/c29-23-5-1-21(2-6-23)25(34-15-11-31-12-16-34)19-28(9-10-33-27(28)36)20-26(35-17-13-32-14-18-35)22-3-7-24(30)8-4-22/h1-8,25-26,31-32H,9-20H2,(H,33,36)
InChIKeyCFCBKXFXVYUCNS-UHFFFAOYSA-N
MW497.63 g/mol
LogP2.84
Rot. Bonds8

About 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one

3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one (PubChem CID 67360562) has the molecular formula C28H37F2N5O and a molecular weight of 497.63 g/mol. Its IUPAC name is 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one
PubChem CID67360562
Molecular FormulaC28H37F2N5O
Molecular Weight497.63 g/mol
Exact Mass497.30
IUPAC Name3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one
SMILESO=C1NCCC1(CC(c1ccc(F)cc1)N1CCNCC1)CC(c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C28H37F2N5O/c29-23-5-1-21(2-6-23)25(34-15-11-31-12-16-34)19-28(9-10-33-27(28)36)20-26(35-17-13-32-14-18-35)22-3-7-24(30)8-4-22/h1-8,25-26,31-32H,9-20H2,(H,33,36)
InChIKeyCFCBKXFXVYUCNS-UHFFFAOYSA-N
XLogP2.84
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one
CID 67358912
2-(4-fluorophenyl)-2-piperazin-1-ylethanol
CID 11972041
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751
1-[1-(4-fluorophenyl)-3-methylbutyl]piperazine
CID 82297595
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
1-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171273249
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one?
The IUPAC name of 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one (CID 67360562) is 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one.
What is the SMILES notation for 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one?
The canonical SMILES for 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one is O=C1NCCC1(CC(c1ccc(F)cc1)N1CCNCC1)CC(c1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one?
The InChIKey is CFCBKXFXVYUCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O/c29-23-5-1-21(2-6-23)25(34-15-11-31-12-16-34)19-28(9-10-33-27(28)36)20-26(35-17-13-32-14-18-35)22-3-7-24(30)8-4-22/h1-8,25-26,31-32H,9-20H2,(H,33,36).
What are the key properties of 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one?
3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one has a molecular weight of 497.63 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]pyrrolidin-2-one is sourced from PubChem (CID 67360562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).