2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide

C21H14F6N4O3 — CID 59848989

About 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide

2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide (PubChem CID 59848989) has the molecular formula C21H14F6N4O3 and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide
• PubChem CID: 59848989
• Molecular Formula: C21H14F6N4O3
• Molecular Weight: 484.36 g/mol
• Exact Mass: 484.10
• IUPAC Name: 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)C(F)(F)OC(F)(C(F)(F)F)O2)c1cccnc1NCc1ccncc1
• InChI: InChI=1S/C21H14F6N4O3/c22-19(23)15-10-13(3-4-16(15)33-21(27,34-19)20(24,25)26)31-18(32)14-2-1-7-29-17(14)30-11-12-5-8-28-9-6-12/h1-10H,11H2,(H,29,30)(H,31,32)
• InChIKey: FGCMKRKMKFYIOO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.36
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide?

The IUPAC name of 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide (CID 59848989) is 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)C(F)(F)OC(F)(C(F)(F)F)O2)c1cccnc1NCc1ccncc1.

What is the InChIKey of 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide?

The InChIKey is FGCMKRKMKFYIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3/c22-19(23)15-10-13(3-4-16(15)33-21(27,34-19)20(24,25)26)31-18(32)14-2-1-7-29-17(14)30-11-12-5-8-28-9-6-12/h1-10H,11H2,(H,29,30)(H,31,32).

What are the key properties of 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide?

2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide has a molecular weight of 484.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59848989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).