2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone

C27H35F3N4O2 — CID 143820553

IUPAC2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
SMILESCCc1ccccc1N1CCN(C(=O)COC2CCC(Nc3ccc(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C27H35F3N4O2/c1-2-19-5-3-4-6-25(19)33-13-15-34(16-14-33)26(35)18-36-22-10-7-20(8-11-22)32-21-9-12-24(31)23(17-21)27(28,29)30/h3-6,9,12,17,20,22,32H,2,7-8,10-11,13-16,18,31H2,1H3
InChIKeyAZEQYZZRPIGDIQ-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.94
Rot. Bonds7

About 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone

2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone (PubChem CID 143820553) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
PubChem CID143820553
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
SMILESCCc1ccccc1N1CCN(C(=O)COC2CCC(Nc3ccc(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C27H35F3N4O2/c1-2-19-5-3-4-6-25(19)33-13-15-34(16-14-33)26(35)18-36-22-10-7-20(8-11-22)32-21-9-12-24(31)23(17-21)27(28,29)30/h3-6,9,12,17,20,22,32H,2,7-8,10-11,13-16,18,31H2,1H3
InChIKeyAZEQYZZRPIGDIQ-UHFFFAOYSA-N
XLogP4.94
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 88984046
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 143820567
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
CID 58118102
ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate
CID 58118271
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 143820577
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88984057
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone (CID 143820553) is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone is CCc1ccccc1N1CCN(C(=O)COC2CCC(Nc3ccc(N)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is AZEQYZZRPIGDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-2-19-5-3-4-6-25(19)33-13-15-34(16-14-33)26(35)18-36-22-10-7-20(8-11-22)32-21-9-12-24(31)23(17-21)27(28,29)30/h3-6,9,12,17,20,22,32H,2,7-8,10-11,13-16,18,31H2,1H3.
What are the key properties of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone?
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 504.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143820553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).