2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

C25H29F3N4O4 — CID 58118398

IUPAC2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29F3N4O4/c26-25(27,28)22-16-20(32(34)35)8-11-23(22)29-18-6-9-21(10-7-18)36-17-24(33)31-14-12-30(13-15-31)19-4-2-1-3-5-19/h1-5,8,11,16,18,21,29H,6-7,9-10,12-15,17H2
InChIKeyRFWJTHJPTUGMAF-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.70
Rot. Bonds7

About 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 58118398) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID58118398
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Name2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29F3N4O4/c26-25(27,28)22-16-20(32(34)35)8-11-23(22)29-18-6-9-21(10-7-18)36-17-24(33)31-14-12-30(13-15-31)19-4-2-1-3-5-19/h1-5,8,11,16,18,21,29H,6-7,9-10,12-15,17H2
InChIKeyRFWJTHJPTUGMAF-UHFFFAOYSA-N
XLogP4.70
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.70
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

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759
2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 143820567
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
CID 162556951
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[[5-methyl-6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118030
2-[4-[4-nitro-2-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
CID 133376347
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (CID 58118398) is 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is RFWJTHJPTUGMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c26-25(27,28)22-16-20(32(34)35)8-11-23(22)29-18-6-9-21(10-7-18)36-17-24(33)31-14-12-30(13-15-31)19-4-2-1-3-5-19/h1-5,8,11,16,18,21,29H,6-7,9-10,12-15,17H2.
What are the key properties of 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 506.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58118398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).