[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C23H18F3N3O5 — CID 2390583

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18F3N3O5/c24-23(25,26)15-3-1-4-16(10-15)29-21-17(5-2-8-27-21)22(31)32-12-20(30)28-11-14-6-7-18-19(9-14)34-13-33-18/h1-10H,11-13H2,(H,27,29)(H,28,30)
InChIKeyGFQAJAJPYCKMRE-UHFFFAOYSA-N
MW473.41 g/mol
LogP4.05
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 2390583) has the molecular formula C23H18F3N3O5 and a molecular weight of 473.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID2390583
Molecular FormulaC23H18F3N3O5
Molecular Weight473.41 g/mol
Exact Mass473.12
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18F3N3O5/c24-23(25,26)15-3-1-4-16(10-15)29-21-17(5-2-8-27-21)22(31)32-12-20(30)28-11-14-6-7-18-19(9-14)34-13-33-18/h1-10H,11-13H2,(H,27,29)(H,28,30)
InChIKeyGFQAJAJPYCKMRE-UHFFFAOYSA-N
XLogP4.05
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 2390583) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is GFQAJAJPYCKMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O5/c24-23(25,26)15-3-1-4-16(10-15)29-21-17(5-2-8-27-21)22(31)32-12-20(30)28-11-14-6-7-18-19(9-14)34-13-33-18/h1-10H,11-13H2,(H,27,29)(H,28,30).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 2390583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).