1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

C23H30FN3O2 — CID 113182342

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(c3ccccc3F)CC2)CN1CCC1=CCCCC1
InChIInChI=1S/C23H30FN3O2/c24-20-8-4-5-9-21(20)25-12-14-26(15-13-25)23(29)19-16-22(28)27(17-19)11-10-18-6-2-1-3-7-18/h4-6,8-9,19H,1-3,7,10-17H2
InChIKeyMFDBDDORHWLXLL-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.21
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 113182342) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID113182342
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(c3ccccc3F)CC2)CN1CCC1=CCCCC1
InChIInChI=1S/C23H30FN3O2/c24-20-8-4-5-9-21(20)25-12-14-26(15-13-25)23(29)19-16-22(28)27(17-19)11-10-18-6-2-1-3-7-18/h4-6,8-9,19H,1-3,7,10-17H2
InChIKeyMFDBDDORHWLXLL-UHFFFAOYSA-N
XLogP3.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113182299
(4S)-1-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8551047
1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 113182433
(4R)-1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549380
1-[2-(cyclohexen-1-yl)ethyl]-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182449
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46109813
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 46109895
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 113182447
4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871
1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182311
N-[2-(cyclohexen-1-yl)ethyl]-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 109014679
1-[2-(2-fluorophenyl)ethyl]-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113184235

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 113182342) is 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCN(c3ccccc3F)CC2)CN1CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is MFDBDDORHWLXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c24-20-8-4-5-9-21(20)25-12-14-26(15-13-25)23(29)19-16-22(28)27(17-19)11-10-18-6-2-1-3-7-18/h4-6,8-9,19H,1-3,7,10-17H2.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 399.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 113182342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).