2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C27H30F7N3O3 — CID 88983884

IUPAC2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc(OC(F)(F)F)c(CF)c2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H30F7N3O3/c28-16-18-15-21(5-10-24(18)40-27(32,33)34)35-20-3-8-23(9-4-20)39-17-25(38)37-13-11-36(12-14-37)22-6-1-19(2-7-22)26(29,30)31/h1-2,5-7,10,15,20,23,35H,3-4,8-9,11-14,16-17H2
InChIKeyNTKGYZBDFUZKIZ-UHFFFAOYSA-N
MW577.54 g/mol
LogP6.16
Rot. Bonds8

About 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 88983884) has the molecular formula C27H30F7N3O3 and a molecular weight of 577.54 g/mol. Its IUPAC name is 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID88983884
Molecular FormulaC27H30F7N3O3
Molecular Weight577.54 g/mol
Exact Mass577.22
IUPAC Name2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc(OC(F)(F)F)c(CF)c2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H30F7N3O3/c28-16-18-15-21(5-10-24(18)40-27(32,33)34)35-20-3-8-23(9-4-20)39-17-25(38)37-13-11-36(12-14-37)22-6-1-19(2-7-22)26(29,30)31/h1-2,5-7,10,15,20,23,35H,3-4,8-9,11-14,16-17H2
InChIKeyNTKGYZBDFUZKIZ-UHFFFAOYSA-N
XLogP6.16
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118029
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 88983884) is 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc(OC(F)(F)F)c(CF)c2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is NTKGYZBDFUZKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N3O3/c28-16-18-15-21(5-10-24(18)40-27(32,33)34)35-20-3-8-23(9-4-20)39-17-25(38)37-13-11-36(12-14-37)22-6-1-19(2-7-22)26(29,30)31/h1-2,5-7,10,15,20,23,35H,3-4,8-9,11-14,16-17H2.
What are the key properties of 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 577.54 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 88983884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).