1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone

C23H21F3N4O4 — CID 90163073

IUPAC1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COc3ccc4ccc([N+](=O)[O-])c(C(F)(F)F)c4c3)CC2)nc1
InChIInChI=1S/C23H21F3N4O4/c1-15-2-7-20(27-13-15)28-8-10-29(11-9-28)21(31)14-34-17-5-3-16-4-6-19(30(32)33)22(18(16)12-17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXTEILTSMXCPVJB-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.20
Rot. Bonds5

About 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone

1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone (PubChem CID 90163073) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone.

Molecular Properties

Compound Name1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone
PubChem CID90163073
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COc3ccc4ccc([N+](=O)[O-])c(C(F)(F)F)c4c3)CC2)nc1
InChIInChI=1S/C23H21F3N4O4/c1-15-2-7-20(27-13-15)28-8-10-29(11-9-28)21(31)14-34-17-5-3-16-4-6-19(30(32)33)22(18(16)12-17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXTEILTSMXCPVJB-UHFFFAOYSA-N
XLogP4.20
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.20
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-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 90149823
2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55733510
2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 8504159
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
2-(4-propan-2-ylphenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 27809887
2-(4-fluorophenoxy)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122351375
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone?
The IUPAC name of 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone (CID 90163073) is 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone.
What is the SMILES notation for 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone?
The canonical SMILES for 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone is Cc1ccc(N2CCN(C(=O)COc3ccc4ccc([N+](=O)[O-])c(C(F)(F)F)c4c3)CC2)nc1.
What is the InChIKey of 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone?
The InChIKey is XTEILTSMXCPVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-15-2-7-20(27-13-15)28-8-10-29(11-9-28)21(31)14-34-17-5-3-16-4-6-19(30(32)33)22(18(16)12-17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone?
1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone has a molecular weight of 474.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxyethanone is sourced from PubChem (CID 90163073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).