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

C33H37F3N2O2 — CID 58117969

IUPAC2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C33H37F3N2O2/c1-23-7-12-29(21-31(23)33(34,35)36)37-28-13-15-30(16-14-28)40-22-32(39)38-19-17-27(18-20-38)26-10-8-25(9-11-26)24-5-3-2-4-6-24/h2-12,21,27-28,30,37H,13-20,22H2,1H3
InChIKeyHTWDUKFYGZFEQA-UHFFFAOYSA-N
MW550.67 g/mol
LogP7.83
Rot. Bonds7

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

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone (PubChem CID 58117969) has the molecular formula C33H37F3N2O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone
PubChem CID58117969
Molecular FormulaC33H37F3N2O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C33H37F3N2O2/c1-23-7-12-29(21-31(23)33(34,35)36)37-28-13-15-30(16-14-28)40-22-32(39)38-19-17-27(18-20-38)26-10-8-25(9-11-26)24-5-3-2-4-6-24/h2-12,21,27-28,30,37H,13-20,22H2,1H3
InChIKeyHTWDUKFYGZFEQA-UHFFFAOYSA-N
XLogP7.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone (CID 58117969) is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone?
The InChIKey is HTWDUKFYGZFEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O2/c1-23-7-12-29(21-31(23)33(34,35)36)37-28-13-15-30(16-14-28)40-22-32(39)38-19-17-27(18-20-38)26-10-8-25(9-11-26)24-5-3-2-4-6-24/h2-12,21,27-28,30,37H,13-20,22H2,1H3.
What are the key properties of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone?
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone has a molecular weight of 550.67 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58117969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).