6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide

C22H24ClF3N4O4 — CID 142586737

About 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide

6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide (PubChem CID 142586737) has the molecular formula C22H24ClF3N4O4 and a molecular weight of 500.91 g/mol. Its IUPAC name is 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide
• PubChem CID: 142586737
• Molecular Formula: C22H24ClF3N4O4
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.14
• IUPAC Name: 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide
• SMILES: NC(=O)C1CNc2cc(Cl)ccc2O1.O=C(NCc1ccc(C(F)(F)F)cn1)C1CCCCO1
• InChI: InChI=1S/C13H15F3N2O2.C9H9ClN2O2/c14-13(15,16)9-4-5-10(17-7-9)8-18-12(19)11-3-1-2-6-20-11;10-5-1-2-7-6(3-5)12-4-8(14-7)9(11)13/h4-5,7,11H,1-3,6,8H2,(H,18,19);1-3,8,12H,4H2,(H2,11,13)
• InChIKey: VQPXOPWRNOEVMP-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 115.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide?

The IUPAC name of 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide (CID 142586737) is 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide.

What is the SMILES notation for 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide?

The canonical SMILES for 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide is NC(=O)C1CNc2cc(Cl)ccc2O1.O=C(NCc1ccc(C(F)(F)F)cn1)C1CCCCO1.

What is the InChIKey of 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide?

The InChIKey is VQPXOPWRNOEVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2.C9H9ClN2O2/c14-13(15,16)9-4-5-10(17-7-9)8-18-12(19)11-3-1-2-6-20-11;10-5-1-2-7-6(3-5)12-4-8(14-7)9(11)13/h4-5,7,11H,1-3,6,8H2,(H,18,19);1-3,8,12H,4H2,(H2,11,13).

What are the key properties of 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide?

6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide has a molecular weight of 500.91 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide is sourced from PubChem (CID 142586737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).