1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone

C20H19ClF4N2O2 — CID 22264713

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cc(C(F)(F)F)ccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClF4N2O2/c21-16-4-1-14(2-5-16)12-26-7-9-27(10-8-26)19(28)13-29-18-11-15(20(23,24)25)3-6-17(18)22/h1-6,11H,7-10,12-13H2
InChIKeyDEEGJNXEPPRDCP-UHFFFAOYSA-N
MW430.83 g/mol
LogP4.22
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone (PubChem CID 22264713) has the molecular formula C20H19ClF4N2O2 and a molecular weight of 430.83 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
PubChem CID22264713
Molecular FormulaC20H19ClF4N2O2
Molecular Weight430.83 g/mol
Exact Mass430.11
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cc(C(F)(F)F)ccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClF4N2O2/c21-16-4-1-14(2-5-16)12-26-7-9-27(10-8-26)19(28)13-29-18-11-15(20(23,24)25)3-6-17(18)22/h1-6,11H,7-10,12-13H2
InChIKeyDEEGJNXEPPRDCP-UHFFFAOYSA-N
XLogP4.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone
CID 22264372
[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
CID 91420955
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,6-trichlorophenoxy)ethanone
CID 22264131
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid
CID 22264163

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone (CID 22264713) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cc(C(F)(F)F)ccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is DEEGJNXEPPRDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N2O2/c21-16-4-1-14(2-5-16)12-26-7-9-27(10-8-26)19(28)13-29-18-11-15(20(23,24)25)3-6-17(18)22/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 430.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 22264713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).