1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone

C20H19ClF3N3O4 — CID 22264372

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClF3N3O4/c21-15-6-4-14(5-7-15)12-25-8-10-26(11-9-25)18(28)13-31-17-3-1-2-16(20(22,23)24)19(17)27(29)30/h1-7H,8-13H2
InChIKeyTZOZVMLFNUWJAO-UHFFFAOYSA-N
MW457.84 g/mol
LogP3.99
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 22264372) has the molecular formula C20H19ClF3N3O4 and a molecular weight of 457.84 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone
PubChem CID22264372
Molecular FormulaC20H19ClF3N3O4
Molecular Weight457.84 g/mol
Exact Mass457.10
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClF3N3O4/c21-15-6-4-14(5-7-15)12-25-8-10-26(11-9-25)18(28)13-31-17-3-1-2-16(20(22,23)24)19(17)27(29)30/h1-7H,8-13H2
InChIKeyTZOZVMLFNUWJAO-UHFFFAOYSA-N
XLogP3.99
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040
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-fluoro-5-(trifluoromethyl)phenoxy]ethanone
CID 22264713
2-(2-amino-3-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264286
2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264275
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
2-(3-amino-2-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264376
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264628
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
CID 22263659

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone (CID 22264372) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is TZOZVMLFNUWJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O4/c21-15-6-4-14(5-7-15)12-25-8-10-26(11-9-25)18(28)13-31-17-3-1-2-16(20(22,23)24)19(17)27(29)30/h1-7H,8-13H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 457.84 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 22264372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).