1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C29H31F3N4O4 — CID 90163046

IUPAC1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)25-18-22(10-13-27(25)36(38)39)33-21-8-11-23(12-9-21)40-19-28(37)35-16-14-34(15-17-35)26-7-3-5-20-4-1-2-6-24(20)26/h1-7,10,13,18,21,23,33H,8-9,11-12,14-17,19H2
InChIKeyKWIRPCKYTKLROA-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.86
Rot. Bonds7

About 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90163046) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90163046
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)25-18-22(10-13-27(25)36(38)39)33-21-8-11-23(12-9-21)40-19-28(37)35-16-14-34(15-17-35)26-7-3-5-20-4-1-2-6-24(20)26/h1-7,10,13,18,21,23,33H,8-9,11-12,14-17,19H2
InChIKeyKWIRPCKYTKLROA-UHFFFAOYSA-N
XLogP5.86
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.86
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90163046) is 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is KWIRPCKYTKLROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c30-29(31,32)25-18-22(10-13-27(25)36(38)39)33-21-8-11-23(12-9-21)40-19-28(37)35-16-14-34(15-17-35)26-7-3-5-20-4-1-2-6-24(20)26/h1-7,10,13,18,21,23,33H,8-9,11-12,14-17,19H2.
What are the key properties of 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 556.59 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90163046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).