1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C30H33F3N4O4 — CID 90163063

IUPAC1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc2cc(N3CCN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)ccc2c1
InChIInChI=1S/C30H33F3N4O4/c1-20-2-3-22-17-25(8-4-21(22)16-20)35-12-14-36(15-13-35)29(38)19-41-26-9-5-23(6-10-26)34-24-7-11-28(37(39)40)27(18-24)30(31,32)33/h2-4,7-8,11,16-18,23,26,34H,5-6,9-10,12-15,19H2,1H3
InChIKeyNBMIIMHATJXUCO-UHFFFAOYSA-N
MW570.61 g/mol
LogP6.16
Rot. Bonds7

About 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90163063) has the molecular formula C30H33F3N4O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90163063
Molecular FormulaC30H33F3N4O4
Molecular Weight570.61 g/mol
Exact Mass570.25
IUPAC Name1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc2cc(N3CCN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)ccc2c1
InChIInChI=1S/C30H33F3N4O4/c1-20-2-3-22-17-25(8-4-21(22)16-20)35-12-14-36(15-13-35)29(38)19-41-26-9-5-23(6-10-26)34-24-7-11-28(37(39)40)27(18-24)30(31,32)33/h2-4,7-8,11,16-18,23,26,34H,5-6,9-10,12-15,19H2,1H3
InChIKeyNBMIIMHATJXUCO-UHFFFAOYSA-N
XLogP6.16
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 56.16
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

1-[4-(2,4-Difluorophenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193723
4-(4-{2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-acetyl]-piperazin-1-yl)-benzonitrile
CID 44193725
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]ethanone
CID 44193727
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193824
1-[4-(2-Ethylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193827
2-{trans-4-[Methyl(4-nitro-3-trifluoromethyl-phenyl)-amino]-cyclohexyloxy}-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone
CID 44193932
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 44193933
2-Methyl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 44194033
1-[4-(4-Methylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194034
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 44194036
1-[2,5-Dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194127
2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-propan-1-one
CID 44194128

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90163063) is 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc2cc(N3CCN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)ccc2c1.
What is the InChIKey of 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is NBMIIMHATJXUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O4/c1-20-2-3-22-17-25(8-4-21(22)16-20)35-12-14-36(15-13-35)29(38)19-41-26-9-5-23(6-10-26)34-24-7-11-28(37(39)40)27(18-24)30(31,32)33/h2-4,7-8,11,16-18,23,26,34H,5-6,9-10,12-15,19H2,1H3.
What are the key properties of 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 570.61 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methylnaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90163063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).