1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C54H61ClF12N6O4 — CID 123957203

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30ClF6N3O2.C27H31F6N3O2/c1-17-2-3-19(14-22(17)26(29,30)31)35-18-4-7-21(8-5-18)39-16-25(38)37-12-10-36(11-13-37)20-6-9-24(28)23(15-20)27(32,33)34;1-18-5-6-21(16-24(18)27(31,32)33)34-20-7-9-23(10-8-20)38-17-25(37)36-13-11-35(12-14-36)22-4-2-3-19(15-22)26(28,29)30/h2-3,6,9,14-15,18,21,35H,4-5,7-8,10-13,16H2,1H3;2-6,15-16,20,23,34H,7-14,17H2,1H3
InChIKeyXFBZTLRBMQUXGG-UHFFFAOYSA-N
MW1121.55 g/mol
LogP12.90
Rot. Bonds12

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 123957203) has the molecular formula C54H61ClF12N6O4 and a molecular weight of 1121.55 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID123957203
Molecular FormulaC54H61ClF12N6O4
Molecular Weight1121.55 g/mol
Exact Mass1120.43
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30ClF6N3O2.C27H31F6N3O2/c1-17-2-3-19(14-22(17)26(29,30)31)35-18-4-7-21(8-5-18)39-16-25(38)37-12-10-36(11-13-37)20-6-9-24(28)23(15-20)27(32,33)34;1-18-5-6-21(16-24(18)27(31,32)33)34-20-7-9-23(10-8-20)38-17-25(37)36-13-11-35(12-14-36)22-4-2-3-19(15-22)26(28,29)30/h2-3,6,9,14-15,18,21,35H,4-5,7-8,10-13,16H2,1H3;2-6,15-16,20,23,34H,7-14,17H2,1H3
InChIKeyXFBZTLRBMQUXGG-UHFFFAOYSA-N
XLogP12.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.55
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-[[4-[2-[4-(4-Chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44194321
2-[4-[4-Chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 44194612
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194694
1-[4-(4-Tert-butylphenyl)piperazin-1-yl]-2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194695
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58117972
1-[4-(3-Chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58117992
1-(4-Chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one
CID 58118020
1-[4-(2,4-Dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118050
2-[4-[4-Methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone
CID 58118074
2-[4-[4-Methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 58118124
1-[4-(4-Chlorophenyl)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118176
2-[4-[4-Methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 58118274

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 123957203) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is XFBZTLRBMQUXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF6N3O2.C27H31F6N3O2/c1-17-2-3-19(14-22(17)26(29,30)31)35-18-4-7-21(8-5-18)39-16-25(38)37-12-10-36(11-13-37)20-6-9-24(28)23(15-20)27(32,33)34;1-18-5-6-21(16-24(18)27(31,32)33)34-20-7-9-23(10-8-20)38-17-25(37)36-13-11-35(12-14-36)22-4-2-3-19(15-22)26(28,29)30/h2-3,6,9,14-15,18,21,35H,4-5,7-8,10-13,16H2,1H3;2-6,15-16,20,23,34H,7-14,17H2,1H3.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 1121.55 g/mol, XLogP of 12.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123957203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).