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

C27H26ClF3N2O3 — CID 19329568

IUPAC[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF3N2O3/c1-35-25-10-5-20(16-21(25)18-36-24-8-6-23(28)7-9-24)26(34)33-13-11-32(12-14-33)17-19-3-2-4-22(15-19)27(29,30)31/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyQHCYMVXCUJPGOV-UHFFFAOYSA-N
MW518.96 g/mol
LogP5.90
Rot. Bonds7

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

[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19329568) has the molecular formula C27H26ClF3N2O3 and a molecular weight of 518.96 g/mol. Its IUPAC name is [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19329568
Molecular FormulaC27H26ClF3N2O3
Molecular Weight518.96 g/mol
Exact Mass518.16
IUPAC Name[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF3N2O3/c1-35-25-10-5-20(16-21(25)18-36-24-8-6-23(28)7-9-24)26(34)33-13-11-32(12-14-33)17-19-3-2-4-22(15-19)27(29,30)31/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyQHCYMVXCUJPGOV-UHFFFAOYSA-N
XLogP5.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294863
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329553
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78806167
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 55609464
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329612
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19329568) is [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1COc1ccc(Cl)cc1.
What is the InChIKey of [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is QHCYMVXCUJPGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O3/c1-35-25-10-5-20(16-21(25)18-36-24-8-6-23(28)7-9-24)26(34)33-13-11-32(12-14-33)17-19-3-2-4-22(15-19)27(29,30)31/h2-10,15-16H,11-14,17-18H2,1H3.
What are the key properties of [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 518.96 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19329568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).