[1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride

C17H22BrClFN3O2 — CID 119403924

IUPAC[1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCCN1C(=O)c1ccc(Br)c(F)c1)N1CCNCC1
InChIInChI=1S/C17H21BrFN3O2.ClH/c18-13-5-4-12(11-14(13)19)16(23)22-8-2-1-3-15(22)17(24)21-9-6-20-7-10-21;/h4-5,11,15,20H,1-3,6-10H2;1H
InChIKeyTVIDYIJXRCUFFL-UHFFFAOYSA-N
MW434.74 g/mol
LogP2.44
Rot. Bonds2

About [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride

[1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119403924) has the molecular formula C17H22BrClFN3O2 and a molecular weight of 434.74 g/mol. Its IUPAC name is [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID119403924
Molecular FormulaC17H22BrClFN3O2
Molecular Weight434.74 g/mol
Exact Mass433.06
IUPAC Name[1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCCN1C(=O)c1ccc(Br)c(F)c1)N1CCNCC1
InChIInChI=1S/C17H21BrFN3O2.ClH/c18-13-5-4-12(11-14(13)19)16(23)22-8-2-1-3-15(22)17(24)21-9-6-20-7-10-21;/h4-5,11,15,20H,1-3,6-10H2;1H
InChIKeyTVIDYIJXRCUFFL-UHFFFAOYSA-N
XLogP2.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
(4-bromo-3-fluorophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66203198
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
CID 119631409
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
(2R)-1-(4-bromo-3-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 114103310
(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
CID 82245250
1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119414809
(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732014

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride (CID 119403924) is [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(C1CCCCN1C(=O)c1ccc(Br)c(F)c1)N1CCNCC1.
What is the InChIKey of [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is TVIDYIJXRCUFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O2.ClH/c18-13-5-4-12(11-14(13)19)16(23)22-8-2-1-3-15(22)17(24)21-9-6-20-7-10-21;/h4-5,11,15,20H,1-3,6-10H2;1H.
What are the key properties of [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride?
[1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 434.74 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-fluorobenzoyl)piperidin-2-yl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119403924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).