[1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate

C20H23F3N2O3 — CID 10135357

IUPAC[1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C)C(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c1-10-7-11(2)16(12(3)8-10)27-18-14(5)15(9-13(4)25-18)17(20(21,22)23)28-19(26)24-6/h7-9,17H,1-6H3,(H,24,26)
InChIKeyCUVGHCVKNSYHNE-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.38
Rot. Bonds4

About [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate

[1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate (PubChem CID 10135357) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate
PubChem CID10135357
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name[1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C)C(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c1-10-7-11(2)16(12(3)8-10)27-18-14(5)15(9-13(4)25-18)17(20(21,22)23)28-19(26)24-6/h7-9,17H,1-6H3,(H,24,26)
InChIKeyCUVGHCVKNSYHNE-UHFFFAOYSA-N
XLogP5.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate?
The IUPAC name of [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate (CID 10135357) is [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate.
What is the SMILES notation for [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate?
The canonical SMILES for [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate is CNC(=O)OC(c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C)C(F)(F)F.
What is the InChIKey of [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate?
The InChIKey is CUVGHCVKNSYHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-10-7-11(2)16(12(3)8-10)27-18-14(5)15(9-13(4)25-18)17(20(21,22)23)28-19(26)24-6/h7-9,17H,1-6H3,(H,24,26).
What are the key properties of [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate?
[1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate has a molecular weight of 396.41 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-4-pyridinyl]-2,2,2-trifluoroethyl] N-methylcarbamate is sourced from PubChem (CID 10135357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).