dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate

C28H32F3NO6 — CID 3882807

IUPACdimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H32F3NO6/c1-35-25(33)22-15-32(7-8-37-27-12-17-9-18(13-27)11-19(10-17)14-27)16-23(26(34)36-2)24(22)20-3-5-21(6-4-20)38-28(29,30)31/h3-6,15-19,24H,7-14H2,1-2H3
InChIKeyAMDAODOZCJSYGY-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.08
Rot. Bonds8

About dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 3882807) has the molecular formula C28H32F3NO6 and a molecular weight of 535.56 g/mol. Its IUPAC name is dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID3882807
Molecular FormulaC28H32F3NO6
Molecular Weight535.56 g/mol
Exact Mass535.22
IUPAC Namedimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H32F3NO6/c1-35-25(33)22-15-32(7-8-37-27-12-17-9-18(13-27)11-19(10-17)14-27)16-23(26(34)36-2)24(22)20-3-5-21(6-4-20)38-28(29,30)31/h3-6,15-19,24H,7-14H2,1-2H3
InChIKeyAMDAODOZCJSYGY-UHFFFAOYSA-N
XLogP5.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 3882807) is dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is AMDAODOZCJSYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO6/c1-35-25(33)22-15-32(7-8-37-27-12-17-9-18(13-27)11-19(10-17)14-27)16-23(26(34)36-2)24(22)20-3-5-21(6-4-20)38-28(29,30)31/h3-6,15-19,24H,7-14H2,1-2H3.
What are the key properties of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 535.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3882807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).