4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline

C25H32F3N5O3 — CID 134166861

IUPAC4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline
SMILESCCCN1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C25H32F3N5O3/c1-2-11-31-12-14-32(15-13-31)24-17-21(9-10-29-24)36-20-6-3-18(4-7-20)30-19-5-8-23(33(34)35)22(16-19)25(26,27)28/h5,8-10,16-18,20,30H,2-4,6-7,11-15H2,1H3
InChIKeyMXVQLIAJLASFSM-UHFFFAOYSA-N
MW507.56 g/mol
LogP5.34
Rot. Bonds8

About 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline

4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline (PubChem CID 134166861) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline
PubChem CID134166861
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline
SMILESCCCN1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C25H32F3N5O3/c1-2-11-31-12-14-32(15-13-31)24-17-21(9-10-29-24)36-20-6-3-18(4-7-20)30-19-5-8-23(33(34)35)22(16-19)25(26,27)28/h5,8-10,16-18,20,30H,2-4,6-7,11-15H2,1H3
InChIKeyMXVQLIAJLASFSM-UHFFFAOYSA-N
XLogP5.34
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.34
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-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 134166854
N-[4-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-4-nitroso-3-(trifluoromethyl)aniline
CID 122430738
N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 134166842
4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline
CID 134166812
1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one
CID 122423617
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 58576253
1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone
CID 166751796
N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide
CID 134166894

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline (CID 134166861) is 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline is CCCN1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1.
What is the InChIKey of 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline?
The InChIKey is MXVQLIAJLASFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-2-11-31-12-14-32(15-13-31)24-17-21(9-10-29-24)36-20-6-3-18(4-7-20)30-19-5-8-23(33(34)35)22(16-19)25(26,27)28/h5,8-10,16-18,20,30H,2-4,6-7,11-15H2,1H3.
What are the key properties of 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline?
4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline has a molecular weight of 507.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 134166861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).