N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline

C27H36F3N5O3 — CID 134166842

IUPACN-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C)(C)CN1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1
InChIInChI=1S/C27H36F3N5O3/c1-26(2,3)18-33-10-12-34(13-11-33)21-15-23(17-31-16-21)38-22-7-4-19(5-8-22)32-20-6-9-25(35(36)37)24(14-20)27(28,29)30/h6,9,14-17,19,22,32H,4-5,7-8,10-13,18H2,1-3H3
InChIKeyFUEJNNIYKYDJBS-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.98
Rot. Bonds7

About N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline

N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 134166842) has the molecular formula C27H36F3N5O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
PubChem CID134166842
Molecular FormulaC27H36F3N5O3
Molecular Weight535.61 g/mol
Exact Mass535.28
IUPAC NameN-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C)(C)CN1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1
InChIInChI=1S/C27H36F3N5O3/c1-26(2,3)18-33-10-12-34(13-11-33)21-15-23(17-31-16-21)38-22-7-4-19(5-8-22)32-20-6-9-25(35(36)37)24(14-20)27(28,29)30/h6,9,14-17,19,22,32H,4-5,7-8,10-13,18H2,1-3H3
InChIKeyFUEJNNIYKYDJBS-UHFFFAOYSA-N
XLogP5.98
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.98
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'}

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Related Compounds

2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166961
N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide
CID 134166894
1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one
CID 122423617
2-cyclopentyl-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166814
4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline
CID 134166861
4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline
CID 134166812
4-nitro-3-(trifluoromethyl)-N-[4-[[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]aniline
CID 134166845
methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
CID 134166858
4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid
CID 122423610
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 134166902
2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone
CID 122423614

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline (CID 134166842) is N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline is CC(C)(C)CN1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1.
What is the InChIKey of N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is FUEJNNIYKYDJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O3/c1-26(2,3)18-33-10-12-34(13-11-33)21-15-23(17-31-16-21)38-22-7-4-19(5-8-22)32-20-6-9-25(35(36)37)24(14-20)27(28,29)30/h6,9,14-17,19,22,32H,4-5,7-8,10-13,18H2,1-3H3.
What are the key properties of N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 535.61 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 134166842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).