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

C27H31F6N3O2 — CID 58118274

IUPAC2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H31F6N3O2/c1-18-5-6-21(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/h2-6,15-16,20,23,34H,7-14,17H2,1H3
InChIKeyJQIYVQQMDLMGEQ-UHFFFAOYSA-N
MW543.55 g/mol
LogP6.12
Rot. Bonds6

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

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 58118274) has the molecular formula C27H31F6N3O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID58118274
Molecular FormulaC27H31F6N3O2
Molecular Weight543.55 g/mol
Exact Mass543.23
IUPAC Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H31F6N3O2/c1-18-5-6-21(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/h2-6,15-16,20,23,34H,7-14,17H2,1H3
InChIKeyJQIYVQQMDLMGEQ-UHFFFAOYSA-N
XLogP6.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 58118274) is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is JQIYVQQMDLMGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N3O2/c1-18-5-6-21(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/h2-6,15-16,20,23,34H,7-14,17H2,1H3.
What are the key properties of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 543.55 g/mol, XLogP of 6.12, 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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58118274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).