2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone

C27H34FN3O3 — CID 66847388

IUPAC2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
SMILESCC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C27H34FN3O3/c1-21-7-5-12-30(21)13-6-18-34-23-10-11-24(25(28)19-23)26(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22/h2-4,8-11,19,21H,5-7,12-18,20H2,1H3
InChIKeyPSGPMSGYEZXXFR-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.72
Rot. Bonds9

About 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone

2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone (PubChem CID 66847388) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
PubChem CID66847388
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
SMILESCC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C27H34FN3O3/c1-21-7-5-12-30(21)13-6-18-34-23-10-11-24(25(28)19-23)26(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22/h2-4,8-11,19,21H,5-7,12-18,20H2,1H3
InChIKeyPSGPMSGYEZXXFR-UHFFFAOYSA-N
XLogP3.72
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone
CID 123200666
1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one
CID 123231793
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 77430744
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
CID 24749079
[4-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-phenylmethanone
CID 59250200
methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446955
1-(4-butoxy-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 165354806
(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55379370
4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one
CID 71051764

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone (CID 66847388) is 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone is CC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone?
The InChIKey is PSGPMSGYEZXXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-21-7-5-12-30(21)13-6-18-34-23-10-11-24(25(28)19-23)26(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22/h2-4,8-11,19,21H,5-7,12-18,20H2,1H3.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone?
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone has a molecular weight of 467.59 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 66847388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).