[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

C26H26ClFN2O2 — CID 19327432

IUPAC[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)cc2)ccc1Cl
InChIInChI=1S/C26H26ClFN2O2/c1-19-16-23(10-11-24(19)27)32-18-20-6-8-21(9-7-20)26(31)30-14-12-29(13-15-30)17-22-4-2-3-5-25(22)28/h2-11,16H,12-15,17-18H2,1H3
InChIKeyOWODBUGJPWZLJW-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.32
Rot. Bonds6

About [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19327432) has the molecular formula C26H26ClFN2O2 and a molecular weight of 452.96 g/mol. Its IUPAC name is [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19327432
Molecular FormulaC26H26ClFN2O2
Molecular Weight452.96 g/mol
Exact Mass452.17
IUPAC Name[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)cc2)ccc1Cl
InChIInChI=1S/C26H26ClFN2O2/c1-19-16-23(10-11-24(19)27)32-18-20-6-8-21(9-7-20)26(31)30-14-12-29(13-15-30)17-22-4-2-3-5-25(22)28/h2-11,16H,12-15,17-18H2,1H3
InChIKeyOWODBUGJPWZLJW-UHFFFAOYSA-N
XLogP5.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327436
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323221
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572291
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19329427
[4-[(4-methoxyphenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325642
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19483395
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
1-[4-[[5-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19327415
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19327432) is [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)cc2)ccc1Cl.
What is the InChIKey of [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is OWODBUGJPWZLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2/c1-19-16-23(10-11-24(19)27)32-18-20-6-8-21(9-7-20)26(31)30-14-12-29(13-15-30)17-22-4-2-3-5-25(22)28/h2-11,16H,12-15,17-18H2,1H3.
What are the key properties of [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 452.96 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19327432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).