N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide

C26H24F4N2O4S — CID 126668983

About N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide

N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide (PubChem CID 126668983) has the molecular formula C26H24F4N2O4S and a molecular weight of 536.55 g/mol. Its IUPAC name is N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide.

Molecular Properties

• Compound Name: N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide
• PubChem CID: 126668983
• Molecular Formula: C26H24F4N2O4S
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.14
• IUPAC Name: N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide
• SMILES: O=S(Nc1cccc(F)n1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1OC1CCOCC1
• InChI: InChI=1S/C26H24F4N2O4S/c27-24-2-1-3-25(31-24)32-37(33)18-5-7-20-19(10-13-35-22(20)15-18)21-6-4-16(26(28,29)30)14-23(21)36-17-8-11-34-12-9-17/h1-7,14-15,17,19H,8-13H2,(H,31,32)
• InChIKey: SXEAKLNTPYPLKR-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide?

The IUPAC name of N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide (CID 126668983) is N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide.

What is the SMILES notation for N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide?

The canonical SMILES for N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide is O=S(Nc1cccc(F)n1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1OC1CCOCC1.

What is the InChIKey of N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide?

The InChIKey is SXEAKLNTPYPLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O4S/c27-24-2-1-3-25(31-24)32-37(33)18-5-7-20-19(10-13-35-22(20)15-18)21-6-4-16(26(28,29)30)14-23(21)36-17-8-11-34-12-9-17/h1-7,14-15,17,19H,8-13H2,(H,31,32).

What are the key properties of N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide?

N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide has a molecular weight of 536.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide is sourced from PubChem (CID 126668983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).