1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone

C19H24BrFN2O2 — CID 55885637

IUPAC1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C19H24BrFN2O2/c20-16-11-15(5-6-17(16)21)13-19(25)23-9-7-22(8-10-23)18(24)12-14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12-13H2
InChIKeyICHTZNGTDWNCOB-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone

1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone (PubChem CID 55885637) has the molecular formula C19H24BrFN2O2 and a molecular weight of 411.32 g/mol. Its IUPAC name is 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
PubChem CID55885637
Molecular FormulaC19H24BrFN2O2
Molecular Weight411.32 g/mol
Exact Mass410.10
IUPAC Name1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C19H24BrFN2O2/c20-16-11-15(5-6-17(16)21)13-19(25)23-9-7-22(8-10-23)18(24)12-14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12-13H2
InChIKeyICHTZNGTDWNCOB-UHFFFAOYSA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 71939675
2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119397501
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
2-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111434111
N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide
CID 87021342
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
CID 105083961
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone
CID 55856051
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
5-(4-bromophenyl)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]pentan-1-one
CID 55761330

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone (CID 55885637) is 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone is O=C(Cc1ccc(F)c(Br)c1)N1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The InChIKey is ICHTZNGTDWNCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN2O2/c20-16-11-15(5-6-17(16)21)13-19(25)23-9-7-22(8-10-23)18(24)12-14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12-13H2.
What are the key properties of 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone?
1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone has a molecular weight of 411.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 55885637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).