[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone

C25H23BrF2N2O2 — CID 19333544

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone
SMILESO=C(c1cccc(COc2ccc(F)cc2F)c1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C25H23BrF2N2O2/c26-22-7-2-1-5-20(22)16-29-10-12-30(13-11-29)25(31)19-6-3-4-18(14-19)17-32-24-9-8-21(27)15-23(24)28/h1-9,14-15H,10-13,16-17H2
InChIKeyOOSKMYUKHMNGPA-UHFFFAOYSA-N
MW501.37 g/mol
LogP5.26
Rot. Bonds6

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone (PubChem CID 19333544) has the molecular formula C25H23BrF2N2O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone
PubChem CID19333544
Molecular FormulaC25H23BrF2N2O2
Molecular Weight501.37 g/mol
Exact Mass500.09
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone
SMILESO=C(c1cccc(COc2ccc(F)cc2F)c1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C25H23BrF2N2O2/c26-22-7-2-1-5-20(22)16-29-10-12-30(13-11-29)25(31)19-6-3-4-18(14-19)17-32-24-9-8-21(27)15-23(24)28/h1-9,14-15H,10-13,16-17H2
InChIKeyOOSKMYUKHMNGPA-UHFFFAOYSA-N
XLogP5.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone with MolForge

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Related Compounds

[3-[(2,4-difluorophenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327246
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369
[3-[(2,3-dichlorophenoxy)methyl]phenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292987
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438
[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 18135238
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323473
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone
CID 19289234
[3-[(2-methoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325253
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone (CID 19333544) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone is O=C(c1cccc(COc2ccc(F)cc2F)c1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone?
The InChIKey is OOSKMYUKHMNGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF2N2O2/c26-22-7-2-1-5-20(22)16-29-10-12-30(13-11-29)25(31)19-6-3-4-18(14-19)17-32-24-9-8-21(27)15-23(24)28/h1-9,14-15H,10-13,16-17H2.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone has a molecular weight of 501.37 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 19333544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).