4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H19F3N4O3 — CID 58600762

About 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600762) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 58600762
• Molecular Formula: C22H19F3N4O3
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.14
• IUPAC Name: 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: CNc1ccc(N2CCOc3c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cccc32)nc1
• InChI: InChI=1S/C22H19F3N4O3/c1-26-15-7-10-19(27-13-15)29-11-12-31-20-17(3-2-4-18(20)29)21(30)28-14-5-8-16(9-6-14)32-22(23,24)25/h2-10,13,26H,11-12H2,1H3,(H,28,30)
• InChIKey: KNYQEIZUTRWNJG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600762) is 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CNc1ccc(N2CCOc3c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cccc32)nc1.

What is the InChIKey of 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is KNYQEIZUTRWNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-26-15-7-10-19(27-13-15)29-11-12-31-20-17(3-2-4-18(20)29)21(30)28-14-5-8-16(9-6-14)32-22(23,24)25/h2-10,13,26H,11-12H2,1H3,(H,28,30).

What are the key properties of 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).