diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

C21H26F6N2O6 — CID 27276889

IUPACdiethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H26F6N2O6/c1-5-34-16(30)14-13(11-7-9-12(10-8-11)29(3)4)15(17(31)35-6-2)19(33,21(25,26)27)28-18(14,32)20(22,23)24/h7-10,13-15,28,32-33H,5-6H2,1-4H3/t13?,14-,15-,18-,19+/m0/s1
InChIKeyLCQMJMOTMRIGEZ-RRQMUBCJSA-N
MW516.44 g/mol
LogP2.30
Rot. Bonds6

About diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate (PubChem CID 27276889) has the molecular formula C21H26F6N2O6 and a molecular weight of 516.44 g/mol. Its IUPAC name is diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
PubChem CID27276889
Molecular FormulaC21H26F6N2O6
Molecular Weight516.44 g/mol
Exact Mass516.17
IUPAC Namediethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H26F6N2O6/c1-5-34-16(30)14-13(11-7-9-12(10-8-11)29(3)4)15(17(31)35-6-2)19(33,21(25,26)27)28-18(14,32)20(22,23)24/h7-10,13-15,28,32-33H,5-6H2,1-4H3/t13?,14-,15-,18-,19+/m0/s1
InChIKeyLCQMJMOTMRIGEZ-RRQMUBCJSA-N
XLogP2.30
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The IUPAC name of diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate (CID 27276889) is diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1C(c2ccc(N(C)C)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 (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
The InChIKey is LCQMJMOTMRIGEZ-RRQMUBCJSA-N. The full InChI is InChI=1S/C21H26F6N2O6/c1-5-34-16(30)14-13(11-7-9-12(10-8-11)29(3)4)15(17(31)35-6-2)19(33,21(25,26)27)28-18(14,32)20(22,23)24/h7-10,13-15,28,32-33H,5-6H2,1-4H3/t13?,14-,15-,18-,19+/m0/s1.
What are the key properties of diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate?
diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate has a molecular weight of 516.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate is sourced from PubChem (CID 27276889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).