2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

C26H32F3N3O2 — CID 58118367

IUPAC2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H32F3N3O2/c1-19-7-8-21(17-24(19)26(27,28)29)30-20-9-11-23(12-10-20)34-18-25(33)32-15-13-31(14-16-32)22-5-3-2-4-6-22/h2-8,17,20,23,30H,9-16,18H2,1H3
InChIKeyNTHFSFJPKQTENW-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.10
Rot. Bonds6

About 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 58118367) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID58118367
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H32F3N3O2/c1-19-7-8-21(17-24(19)26(27,28)29)30-20-9-11-23(12-10-20)34-18-25(33)32-15-13-31(14-16-32)22-5-3-2-4-6-22/h2-8,17,20,23,30H,9-16,18H2,1H3
InChIKeyNTHFSFJPKQTENW-UHFFFAOYSA-N
XLogP5.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
2-[3-[4-amino-3-(trifluoromethyl)anilino]cyclobutyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 143820567
1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118251
ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate
CID 58118271
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118398
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 88984046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (CID 58118367) is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is NTHFSFJPKQTENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-19-7-8-21(17-24(19)26(27,28)29)30-20-9-11-23(12-10-20)34-18-25(33)32-15-13-31(14-16-32)22-5-3-2-4-6-22/h2-8,17,20,23,30H,9-16,18H2,1H3.
What are the key properties of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 475.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58118367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).