1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C26H30Cl2F3N3O2 — CID 58118050

IUPAC1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4Cl)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H30Cl2F3N3O2/c1-17-2-4-20(15-22(17)26(29,30)31)32-19-5-7-21(8-6-19)36-16-25(35)34-12-10-33(11-13-34)24-9-3-18(27)14-23(24)28/h2-4,9,14-15,19,21,32H,5-8,10-13,16H2,1H3
InChIKeyAIPNGEOOQWWUJB-UHFFFAOYSA-N
MW544.45 g/mol
LogP6.41
Rot. Bonds6

About 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118050) has the molecular formula C26H30Cl2F3N3O2 and a molecular weight of 544.45 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118050
Molecular FormulaC26H30Cl2F3N3O2
Molecular Weight544.45 g/mol
Exact Mass543.17
IUPAC Name1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4Cl)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H30Cl2F3N3O2/c1-17-2-4-20(15-22(17)26(29,30)31)32-19-5-7-21(8-6-19)36-16-25(35)34-12-10-33(11-13-34)24-9-3-18(27)14-23(24)28/h2-4,9,14-15,19,21,32H,5-8,10-13,16H2,1H3
InChIKeyAIPNGEOOQWWUJB-UHFFFAOYSA-N
XLogP6.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118050) is 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4Cl)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is AIPNGEOOQWWUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F3N3O2/c1-17-2-4-20(15-22(17)26(29,30)31)32-19-5-7-21(8-6-19)36-16-25(35)34-12-10-33(11-13-34)24-9-3-18(27)14-23(24)28/h2-4,9,14-15,19,21,32H,5-8,10-13,16H2,1H3.
What are the key properties of 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 544.45 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).