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

C31H32F6N4O6 — CID 90149906

IUPAC1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31F3N4O4.C2HF3O2/c30-29(31,32)26-18-23(8-12-27(26)36(38)39)33-22-6-10-25(11-7-22)40-19-28(37)35-15-13-34(14-16-35)24-9-5-20-3-1-2-4-21(20)17-24;3-2(4,5)1(6)7/h1-5,8-9,12,17-18,22,25,33H,6-7,10-11,13-16,19H2;(H,6,7)
InChIKeyUOIFRXHMBINYNZ-UHFFFAOYSA-N
MW670.61 g/mol
LogP6.49
Rot. Bonds7

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

1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 90149906) has the molecular formula C31H32F6N4O6 and a molecular weight of 670.61 g/mol. Its IUPAC name is 1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid
PubChem CID90149906
Molecular FormulaC31H32F6N4O6
Molecular Weight670.61 g/mol
Exact Mass670.22
IUPAC Name1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31F3N4O4.C2HF3O2/c30-29(31,32)26-18-23(8-12-27(26)36(38)39)33-22-6-10-25(11-7-22)40-19-28(37)35-15-13-34(14-16-35)24-9-5-20-3-1-2-4-21(20)17-24;3-2(4,5)1(6)7/h1-5,8-9,12,17-18,22,25,33H,6-7,10-11,13-16,19H2;(H,6,7)
InChIKeyUOIFRXHMBINYNZ-UHFFFAOYSA-N
XLogP6.49
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid (CID 90149906) is 1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UOIFRXHMBINYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4.C2HF3O2/c30-29(31,32)26-18-23(8-12-27(26)36(38)39)33-22-6-10-25(11-7-22)40-19-28(37)35-15-13-34(14-16-35)24-9-5-20-3-1-2-4-21(20)17-24;3-2(4,5)1(6)7/h1-5,8-9,12,17-18,22,25,33H,6-7,10-11,13-16,19H2;(H,6,7).
What are the key properties of 1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid?
1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 670.61 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90149906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).