diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

C20H20F6N2O6 — CID 2826223

IUPACdiethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc(C#N)cc2)C(C(=O)OCC)C(O)(C(F)(F)F)NC1(O)C(F)(F)F
InChIInChI=1S/C20H20F6N2O6/c1-3-33-15(29)13-12(11-7-5-10(9-27)6-8-11)14(16(30)34-4-2)18(32,20(24,25)26)28-17(13,31)19(21,22)23/h5-8,12-14,28,31-32H,3-4H2,1-2H3
InChIKeyXJBOQDHLLNCDHU-UHFFFAOYSA-N
MW498.38 g/mol
LogP2.11
Rot. Bonds5

About diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate (PubChem CID 2826223) has the molecular formula C20H20F6N2O6 and a molecular weight of 498.38 g/mol. Its IUPAC name is diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
PubChem CID2826223
Molecular FormulaC20H20F6N2O6
Molecular Weight498.38 g/mol
Exact Mass498.12
IUPAC Namediethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc(C#N)cc2)C(C(=O)OCC)C(O)(C(F)(F)F)NC1(O)C(F)(F)F
InChIInChI=1S/C20H20F6N2O6/c1-3-33-15(29)13-12(11-7-5-10(9-27)6-8-11)14(16(30)34-4-2)18(32,20(24,25)26)28-17(13,31)19(21,22)23/h5-8,12-14,28,31-32H,3-4H2,1-2H3
InChIKeyXJBOQDHLLNCDHU-UHFFFAOYSA-N
XLogP2.11
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate (CID 2826223) is diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate is CCOC(=O)C1C(c2ccc(C#N)cc2)C(C(=O)OCC)C(O)(C(F)(F)F)NC1(O)C(F)(F)F.
What is the InChIKey of diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The InChIKey is XJBOQDHLLNCDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O6/c1-3-33-15(29)13-12(11-7-5-10(9-27)6-8-11)14(16(30)34-4-2)18(32,20(24,25)26)28-17(13,31)19(21,22)23/h5-8,12-14,28,31-32H,3-4H2,1-2H3.
What are the key properties of diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate has a molecular weight of 498.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate is sourced from PubChem (CID 2826223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).