4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline

C27H36F3N3O — CID 58118053

IUPAC4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(N2CCN(CCOC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H36F3N3O/c1-20-3-9-24(10-4-20)33-15-13-32(14-16-33)17-18-34-25-11-7-22(8-12-25)31-23-6-5-21(2)26(19-23)27(28,29)30/h3-6,9-10,19,22,25,31H,7-8,11-18H2,1-2H3
InChIKeyBAUGCTMLXFLBEV-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.88
Rot. Bonds7

About 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline

4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline (PubChem CID 58118053) has the molecular formula C27H36F3N3O and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline
PubChem CID58118053
Molecular FormulaC27H36F3N3O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC Name4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(N2CCN(CCOC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H36F3N3O/c1-20-3-9-24(10-4-20)33-15-13-32(14-16-33)17-18-34-25-11-7-22(8-12-25)31-23-6-5-21(2)26(19-23)27(28,29)30/h3-6,9-10,19,22,25,31H,7-8,11-18H2,1-2H3
InChIKeyBAUGCTMLXFLBEV-UHFFFAOYSA-N
XLogP5.88
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine
CID 45489234
N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline
CID 10163645
US11673883, Example 30
CID 132166352
1-[3-(3-fluorophenyl)phenyl]-N-(oxan-3-yl)piperidin-4-amine
CID 45228315
4-(2-Morpholin-4-ylethylamino)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 156019014
3-[4-[[(4-benzylmorpholin-2-yl)methylamino]methyl]-N-ethyl-3-methylanilino]propanenitrile
CID 16283555
N-(3,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)piperidin-4-amine
CID 75501690
4-(methoxymethyl)-1-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 20382316
7,7-Bis(4-fluorophenyl)-1-(4-methylanilino)-3-piperazin-1-ylheptan-2-ol
CID 21759907
4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]-N-(2-methoxyethyl)aniline
CID 25157597
N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 44194225
N-[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 44194322

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline (CID 58118053) is 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline is Cc1ccc(N2CCN(CCOC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline?
The InChIKey is BAUGCTMLXFLBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O/c1-20-3-9-24(10-4-20)33-15-13-32(14-16-33)17-18-34-25-11-7-22(8-12-25)31-23-6-5-21(2)26(19-23)27(28,29)30/h3-6,9-10,19,22,25,31H,7-8,11-18H2,1-2H3.
What are the key properties of 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline?
4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline has a molecular weight of 475.60 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]cyclohexyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 58118053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).