[5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate

C21H24F3NO6 — CID 67832818

IUPAC[5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate
SMILESCOC(=O)OC1=C(C)N(C)C(C)=C(OC(=O)OC(C)C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO6/c1-11(2)29-20(27)31-18-13(4)25(5)12(3)17(30-19(26)28-6)16(18)14-7-9-15(10-8-14)21(22,23)24/h7-11,16H,1-6H3
InChIKeyYTKUDZULABVTAY-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.54
Rot. Bonds4

About [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate

[5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate (PubChem CID 67832818) has the molecular formula C21H24F3NO6 and a molecular weight of 443.42 g/mol. Its IUPAC name is [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate
PubChem CID67832818
Molecular FormulaC21H24F3NO6
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Name[5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate
SMILESCOC(=O)OC1=C(C)N(C)C(C)=C(OC(=O)OC(C)C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO6/c1-11(2)29-20(27)31-18-13(4)25(5)12(3)17(30-19(26)28-6)16(18)14-7-9-15(10-8-14)21(22,23)24/h7-11,16H,1-6H3
InChIKeyYTKUDZULABVTAY-UHFFFAOYSA-N
XLogP5.54
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate?
The IUPAC name of [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate (CID 67832818) is [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate?
The canonical SMILES for [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate is COC(=O)OC1=C(C)N(C)C(C)=C(OC(=O)OC(C)C)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate?
The InChIKey is YTKUDZULABVTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO6/c1-11(2)29-20(27)31-18-13(4)25(5)12(3)17(30-19(26)28-6)16(18)14-7-9-15(10-8-14)21(22,23)24/h7-11,16H,1-6H3.
What are the key properties of [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate?
[5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate has a molecular weight of 443.42 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxycarbonyloxy-1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 67832818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).