[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone

C25H21F3N2O4S — CID 162537995

About [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone

[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone (PubChem CID 162537995) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 162537995
• Molecular Formula: C25H21F3N2O4S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.12
• IUPAC Name: [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)C2C(c3cccc(Oc4ccccc4)c3)NC(=S)NC2(O)C(F)(F)F)cc1
• InChI: InChI=1S/C25H21F3N2O4S/c1-33-17-12-10-15(11-13-17)22(31)20-21(29-23(35)30-24(20,32)25(26,27)28)16-6-5-9-19(14-16)34-18-7-3-2-4-8-18/h2-14,20-21,32H,1H3,(H2,29,30,35)
• InChIKey: TUIFBTJFBAJTET-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone (CID 162537995) is [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2C(c3cccc(Oc4ccccc4)c3)NC(=S)NC2(O)C(F)(F)F)cc1.

What is the InChIKey of [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?

The InChIKey is TUIFBTJFBAJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-33-17-12-10-15(11-13-17)22(31)20-21(29-23(35)30-24(20,32)25(26,27)28)16-6-5-9-19(14-16)34-18-7-3-2-4-8-18/h2-14,20-21,32H,1H3,(H2,29,30,35).

What are the key properties of [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?

[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone has a molecular weight of 502.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 162537995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).