[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C26H24ClF3N2O2 — CID 19329644

IUPAC[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H24ClF3N2O2/c27-23-8-10-24(11-9-23)34-18-19-4-6-21(7-5-19)25(33)32-14-12-31(13-15-32)17-20-2-1-3-22(16-20)26(28,29)30/h1-11,16H,12-15,17-18H2
InChIKeyWKJGPGMBDILULP-UHFFFAOYSA-N
MW488.94 g/mol
LogP5.90
Rot. Bonds6

About [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19329644) has the molecular formula C26H24ClF3N2O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19329644
Molecular FormulaC26H24ClF3N2O2
Molecular Weight488.94 g/mol
Exact Mass488.15
IUPAC Name[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H24ClF3N2O2/c27-23-8-10-24(11-9-23)34-18-19-4-6-21(7-5-19)25(33)32-14-12-31(13-15-32)17-20-2-1-3-22(16-20)26(28,29)30/h1-11,16H,12-15,17-18H2
InChIKeyWKJGPGMBDILULP-UHFFFAOYSA-N
XLogP5.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329568
[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329612
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329553
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 36998498
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
[4-[(3-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572749
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19329644) is [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is WKJGPGMBDILULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O2/c27-23-8-10-24(11-9-23)34-18-19-4-6-21(7-5-19)25(33)32-14-12-31(13-15-32)17-20-2-1-3-22(16-20)26(28,29)30/h1-11,16H,12-15,17-18H2.
What are the key properties of [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 488.94 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19329644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).