1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone

C18H20F3N5O4 — CID 178075212

IUPAC1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20F3N5O4/c1-12(27)25-6-4-24(5-7-25)8-9-30-15-3-2-13(10-14(15)26(28)29)17-22-11-16(23-17)18(19,20)21/h2-3,10-11H,4-9H2,1H3,(H,22,23)
InChIKeyDJHDHTGWAFAHMD-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.55
Rot. Bonds6

About 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 178075212) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
PubChem CID178075212
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20F3N5O4/c1-12(27)25-6-4-24(5-7-25)8-9-30-15-3-2-13(10-14(15)26(28)29)17-22-11-16(23-17)18(19,20)21/h2-3,10-11H,4-9H2,1H3,(H,22,23)
InChIKeyDJHDHTGWAFAHMD-UHFFFAOYSA-N
XLogP2.55
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
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

N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine
CID 178075374
2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
CID 178075227
2-[4-(cyclobutylmethoxy)-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
CID 178075470
N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide
CID 178075361
3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075330
3-(3-bromophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075414
N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide
CID 178075530
3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075332
N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-phenylprop-2-ynamide
CID 178075208
N-[2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)prop-2-ynamide
CID 178075636
1-[2-(4-fluoro-2-nitrophenoxy)ethyl]piperazine
CID 62368022
N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide
CID 178075400

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone (CID 178075212) is 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The InChIKey is DJHDHTGWAFAHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O4/c1-12(27)25-6-4-24(5-7-25)8-9-30-15-3-2-13(10-14(15)26(28)29)17-22-11-16(23-17)18(19,20)21/h2-3,10-11H,4-9H2,1H3,(H,22,23).
What are the key properties of 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 427.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 178075212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).