4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile

C27H30F3N5O4 — CID 162556951

IUPAC4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COC3CCC(CNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H30F3N5O4/c28-27(29,30)24-15-21(5-10-25(24)35(37)38)32-17-20-3-8-23(9-4-20)39-18-26(36)34-13-11-33(12-14-34)22-6-1-19(16-31)2-7-22/h1-2,5-7,10,15,20,23,32H,3-4,8-9,11-14,17-18H2
InChIKeyLXIYPDIZRYBGBM-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.82
Rot. Bonds8

About 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile

4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile (PubChem CID 162556951) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
PubChem CID162556951
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COC3CCC(CNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H30F3N5O4/c28-27(29,30)24-15-21(5-10-25(24)35(37)38)32-17-20-3-8-23(9-4-20)39-18-26(36)34-13-11-33(12-14-34)22-6-1-19(16-31)2-7-22/h1-2,5-7,10,15,20,23,32H,3-4,8-9,11-14,17-18H2
InChIKeyLXIYPDIZRYBGBM-UHFFFAOYSA-N
XLogP4.82
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
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'}

Analyze 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88984035
1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone
CID 154024852
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
CID 67282779
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251
2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118398
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
CID 118654042
1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 74766775
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
CID 158285819
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile (CID 162556951) is 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)COC3CCC(CNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile?
The InChIKey is LXIYPDIZRYBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c28-27(29,30)24-15-21(5-10-25(24)35(37)38)32-17-20-3-8-23(9-4-20)39-18-26(36)34-13-11-33(12-14-34)22-6-1-19(16-31)2-7-22/h1-2,5-7,10,15,20,23,32H,3-4,8-9,11-14,17-18H2.
What are the key properties of 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile?
4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile has a molecular weight of 545.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 162556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).