4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one

C18H15BrF2N2O2 — CID 46036269

IUPAC4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrF2N2O2/c1-11-17(24)23(16-7-6-14(20)10-15(16)21)9-8-22(11)18(25)12-2-4-13(19)5-3-12/h2-7,10-11H,8-9H2,1H3
InChIKeyLFJSAHTVXYEMSN-UHFFFAOYSA-N
MW409.23 g/mol
LogP3.60
Rot. Bonds2

About 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one

4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one (PubChem CID 46036269) has the molecular formula C18H15BrF2N2O2 and a molecular weight of 409.23 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
PubChem CID46036269
Molecular FormulaC18H15BrF2N2O2
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Name4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrF2N2O2/c1-11-17(24)23(16-7-6-14(20)10-15(16)21)9-8-22(11)18(25)12-2-4-13(19)5-3-12/h2-7,10-11H,8-9H2,1H3
InChIKeyLFJSAHTVXYEMSN-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 46036261
(3R)-1-(2,4-difluorophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321851
(3R)-1-(5-chloro-2-methylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322209
(3R)-4-(4-bromobenzoyl)-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 93322933
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24716829
1-(2-fluorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 24716617
(3R)-1-(2-fluorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321676
(3S)-1-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93322323
(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292634
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322724
(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292457
(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322610

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one (CID 46036269) is 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one?
The InChIKey is LFJSAHTVXYEMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2O2/c1-11-17(24)23(16-7-6-14(20)10-15(16)21)9-8-22(11)18(25)12-2-4-13(19)5-3-12/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one?
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one has a molecular weight of 409.23 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).