(NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

C21H25F5N4O2S — CID 169154753

About (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 169154753) has the molecular formula C21H25F5N4O2S and a molecular weight of 492.51 g/mol. Its IUPAC name is (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 169154753
• Molecular Formula: C21H25F5N4O2S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.16
• IUPAC Name: (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
• SMILES: C/C(=N/[S@](=O)C(C)(C)C)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
• InChI: InChI=1S/C21H25F5N4O2S/c1-12(28-33(32)19(2,3)4)14-10-13(21(24,25)26)11-15-16(14)27-18(29(5)17(15)31)30-8-6-20(22,23)7-9-30/h10-11H,6-9H2,1-5H3/b28-12-/t33-/m1/s1
• InChIKey: GCMLCKSLPSVQLL-MKMQSVGDSA-N
• XLogP: 4.46
• TPSA: 67.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 169154753) is (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.

What is the InChIKey of (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is GCMLCKSLPSVQLL-MKMQSVGDSA-N. The full InChI is InChI=1S/C21H25F5N4O2S/c1-12(28-33(32)19(2,3)4)14-10-13(21(24,25)26)11-15-16(14)27-18(29(5)17(15)31)30-8-6-20(22,23)7-9-30/h10-11H,6-9H2,1-5H3/b28-12-/t33-/m1/s1.

What are the key properties of (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

(NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 492.51 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).