diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

C19H20F7NO6 — CID 124768054

IUPACdiethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C19H20F7NO6/c1-3-32-14(28)12-11(9-5-7-10(20)8-6-9)13(15(29)33-4-2)17(31,19(24,25)26)27-16(12,30)18(21,22)23/h5-8,11-13,27,30-31H,3-4H2,1-2H3/t11?,12-,13+,16-,17-/m1/s1
InChIKeyLJNCRMQIEZEHFK-BZSADYMVSA-N
MW491.36 g/mol
LogP2.37
Rot. Bonds5

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

diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate (PubChem CID 124768054) has the molecular formula C19H20F7NO6 and a molecular weight of 491.36 g/mol. Its IUPAC name is diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
PubChem CID124768054
Molecular FormulaC19H20F7NO6
Molecular Weight491.36 g/mol
Exact Mass491.12
IUPAC Namediethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C19H20F7NO6/c1-3-32-14(28)12-11(9-5-7-10(20)8-6-9)13(15(29)33-4-2)17(31,19(24,25)26)27-16(12,30)18(21,22)23/h5-8,11-13,27,30-31H,3-4H2,1-2H3/t11?,12-,13+,16-,17-/m1/s1
InChIKeyLJNCRMQIEZEHFK-BZSADYMVSA-N
XLogP2.37
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The IUPAC name of diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate (CID 124768054) is diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The canonical SMILES for diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F.
What is the InChIKey of diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The InChIKey is LJNCRMQIEZEHFK-BZSADYMVSA-N. The full InChI is InChI=1S/C19H20F7NO6/c1-3-32-14(28)12-11(9-5-7-10(20)8-6-9)13(15(29)33-4-2)17(31,19(24,25)26)27-16(12,30)18(21,22)23/h5-8,11-13,27,30-31H,3-4H2,1-2H3/t11?,12-,13+,16-,17-/m1/s1.
What are the key properties of diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate has a molecular weight of 491.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate is sourced from PubChem (CID 124768054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).