1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone

C32H36F3N3O5 — CID 154024852

IUPAC1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(CCCc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(O)ccc3c2)CC1
InChIInChI=1S/C32H36F3N3O5/c33-32(34,35)29-18-23(6-13-30(29)38(41)42)3-1-2-22-4-11-28(12-5-22)43-21-31(40)37-16-14-36(15-17-37)26-9-7-25-20-27(39)10-8-24(25)19-26/h6-10,13,18-20,22,28,39H,1-5,11-12,14-17,21H2
InChIKeyNPYBAMXDHMRJHG-UHFFFAOYSA-N
MW599.65 g/mol
LogP6.72
Rot. Bonds9

About 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone

1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone (PubChem CID 154024852) has the molecular formula C32H36F3N3O5 and a molecular weight of 599.65 g/mol. Its IUPAC name is 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone
PubChem CID154024852
Molecular FormulaC32H36F3N3O5
Molecular Weight599.65 g/mol
Exact Mass599.26
IUPAC Name1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(CCCc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(O)ccc3c2)CC1
InChIInChI=1S/C32H36F3N3O5/c33-32(34,35)29-18-23(6-13-30(29)38(41)42)3-1-2-22-4-11-28(12-5-22)43-21-31(40)37-16-14-36(15-17-37)26-9-7-25-20-27(39)10-8-24(25)19-26/h6-10,13,18-20,22,28,39H,1-5,11-12,14-17,21H2
InChIKeyNPYBAMXDHMRJHG-UHFFFAOYSA-N
XLogP6.72
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 56.72
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

4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
CID 162556951
1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
CID 67282779
N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone
CID 144632764
2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118398
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88984035
1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 74766775
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
CID 118654042
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone
CID 90150036
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754
1-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149825
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
CID 158285819

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone (CID 154024852) is 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone is O=C(COC1CCC(CCCc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(O)ccc3c2)CC1.
What is the InChIKey of 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone?
The InChIKey is NPYBAMXDHMRJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O5/c33-32(34,35)29-18-23(6-13-30(29)38(41)42)3-1-2-22-4-11-28(12-5-22)43-21-31(40)37-16-14-36(15-17-37)26-9-7-25-20-27(39)10-8-24(25)19-26/h6-10,13,18-20,22,28,39H,1-5,11-12,14-17,21H2.
What are the key properties of 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone?
1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone has a molecular weight of 599.65 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone is sourced from PubChem (CID 154024852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).