2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile

C20H17F3N4O4 — CID 4822358

IUPAC2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)15-5-6-16(17(11-15)27(29)30)25-7-9-26(10-8-25)19(28)13-31-18-4-2-1-3-14(18)12-24/h1-6,11H,7-10,13H2
InChIKeyBGSIJRMSCASDJK-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.21
Rot. Bonds5

About 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile

2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 4822358) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID4822358
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)15-5-6-16(17(11-15)27(29)30)25-7-9-26(10-8-25)19(28)13-31-18-4-2-1-3-14(18)12-24/h1-6,11H,7-10,13H2
InChIKeyBGSIJRMSCASDJK-UHFFFAOYSA-N
XLogP3.21
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731898
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 8504159
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
(E)-3-(2-ethoxyphenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 31523293

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 4822358) is 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is BGSIJRMSCASDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c21-20(22,23)15-5-6-16(17(11-15)27(29)30)25-7-9-26(10-8-25)19(28)13-31-18-4-2-1-3-14(18)12-24/h1-6,11H,7-10,13H2.
What are the key properties of 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 434.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 4822358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).