4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H17ClF3N3O3S — CID 58600990

About 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600990) has the molecular formula C22H17ClF3N3O3S and a molecular weight of 495.91 g/mol. Its IUPAC name is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 58600990
• Molecular Formula: C22H17ClF3N3O3S
• Molecular Weight: 495.91 g/mol
• Exact Mass: 495.06
• IUPAC Name: 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: O=C(Nc1ccc(SC(F)(F)F)cc1)c1cccc2c1OCCN2c1ncc(CO)cc1Cl
• InChI: InChI=1S/C22H17ClF3N3O3S/c23-17-10-13(12-30)11-27-20(17)29-8-9-32-19-16(2-1-3-18(19)29)21(31)28-14-4-6-15(7-5-14)33-22(24,25)26/h1-7,10-11,30H,8-9,12H2,(H,28,31)
• InChIKey: YIWHMFWCPORTJN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.91
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600990) is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

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

The canonical SMILES for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(SC(F)(F)F)cc1)c1cccc2c1OCCN2c1ncc(CO)cc1Cl.

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

The InChIKey is YIWHMFWCPORTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3S/c23-17-10-13(12-30)11-27-20(17)29-8-9-32-19-16(2-1-3-18(19)29)21(31)28-14-4-6-15(7-5-14)33-22(24,25)26/h1-7,10-11,30H,8-9,12H2,(H,28,31).

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

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 495.91 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).