[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

C26H26ClFN2O2 — CID 19327438

IUPAC[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(Cl)c(OCc2cccc(C(=O)N3CCN(Cc4ccccc4F)CC3)c2)c1
InChIInChI=1S/C26H26ClFN2O2/c1-19-9-10-23(27)25(15-19)32-18-20-5-4-7-21(16-20)26(31)30-13-11-29(12-14-30)17-22-6-2-3-8-24(22)28/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyUUVBEZVVCQFGJA-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.32
Rot. Bonds6

About [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19327438) has the molecular formula C26H26ClFN2O2 and a molecular weight of 452.96 g/mol. Its IUPAC name is [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19327438
Molecular FormulaC26H26ClFN2O2
Molecular Weight452.96 g/mol
Exact Mass452.17
IUPAC Name[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(Cl)c(OCc2cccc(C(=O)N3CCN(Cc4ccccc4F)CC3)c2)c1
InChIInChI=1S/C26H26ClFN2O2/c1-19-9-10-23(27)25(15-19)32-18-20-5-4-7-21(16-20)26(31)30-13-11-29(12-14-30)17-22-6-2-3-8-24(22)28/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyUUVBEZVVCQFGJA-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 [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572750
[3-[(2,3-dichlorophenoxy)methyl]phenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292987
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[3-[(2,4-difluorophenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327246
[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323473
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327432
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 19294869
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone
CID 19333544
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19327438) is [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(Cl)c(OCc2cccc(C(=O)N3CCN(Cc4ccccc4F)CC3)c2)c1.
What is the InChIKey of [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is UUVBEZVVCQFGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2/c1-19-9-10-23(27)25(15-19)32-18-20-5-4-7-21(16-20)26(31)30-13-11-29(12-14-30)17-22-6-2-3-8-24(22)28/h2-10,15-16H,11-14,17-18H2,1H3.
What are the key properties of [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[3-[(2-chloro-5-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 [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19327438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).