4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one

C23H31BrClNO2 — CID 158051239

IUPAC4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one
SMILESO=C(CCC1CCN(CCCC(=O)C2CCCC2)CC1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C23H31BrClNO2/c24-20-14-19(15-21(25)16-20)23(28)8-7-17-9-12-26(13-10-17)11-3-6-22(27)18-4-1-2-5-18/h14-18H,1-13H2
InChIKeyFJMWSQKLQFDBRP-UHFFFAOYSA-N
MW468.86 g/mol
LogP6.32
Rot. Bonds9

About 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one

4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one (PubChem CID 158051239) has the molecular formula C23H31BrClNO2 and a molecular weight of 468.86 g/mol. Its IUPAC name is 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one.

Molecular Properties

Compound Name4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one
PubChem CID158051239
Molecular FormulaC23H31BrClNO2
Molecular Weight468.86 g/mol
Exact Mass467.12
IUPAC Name4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one
SMILESO=C(CCC1CCN(CCCC(=O)C2CCCC2)CC1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C23H31BrClNO2/c24-20-14-19(15-21(25)16-20)23(28)8-7-17-9-12-26(13-10-17)11-3-6-22(27)18-4-1-2-5-18/h14-18H,1-13H2
InChIKeyFJMWSQKLQFDBRP-UHFFFAOYSA-N
XLogP6.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-[3-(3,5-difluorophenyl)-3-oxopropyl]piperidin-1-yl]-2,2-dimethylhexan-3-one
CID 153255107
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
3-bromo-5-chloro-N-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 103826706
1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
CID 107944754
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
CID 57005847
(3-bromo-5-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107939965
1-(7-chloro-1H-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one
CID 155517675
(3-bromo-5-chlorophenyl)-(2-methylazepan-1-yl)methanone
CID 114019994
1-phenyl-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62614251
7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one
CID 143903232

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one?
The IUPAC name of 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one (CID 158051239) is 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one.
What is the SMILES notation for 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one?
The canonical SMILES for 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one is O=C(CCC1CCN(CCCC(=O)C2CCCC2)CC1)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one?
The InChIKey is FJMWSQKLQFDBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrClNO2/c24-20-14-19(15-21(25)16-20)23(28)8-7-17-9-12-26(13-10-17)11-3-6-22(27)18-4-1-2-5-18/h14-18H,1-13H2.
What are the key properties of 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one?
4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one has a molecular weight of 468.86 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-bromo-5-chlorophenyl)-3-oxopropyl]piperidin-1-yl]-1-cyclopentylbutan-1-one is sourced from PubChem (CID 158051239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).