4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide

C24H22F4N4O2S — CID 155308155

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide (PubChem CID 155308155) has the molecular formula C24H22F4N4O2S and a molecular weight of 506.53 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 155308155
• Molecular Formula: C24H22F4N4O2S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)CC2(C)C)cc1F
• InChI: InChI=1S/C24H22F4N4O2S/c1-13(2)30-21(34)17-8-7-16(10-19(17)25)32-22(35)31(20(33)11-23(32,3)4)15-6-5-14(12-29)18(9-15)24(26,27)28/h5-10,13H,11H2,1-4H3,(H,30,34)
• InChIKey: HMLUIAUWAAJMGC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide (CID 155308155) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)CC2(C)C)cc1F.

What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide?

The InChIKey is HMLUIAUWAAJMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O2S/c1-13(2)30-21(34)17-8-7-16(10-19(17)25)32-22(35)31(20(33)11-23(32,3)4)15-6-5-14(12-29)18(9-15)24(26,27)28/h5-10,13H,11H2,1-4H3,(H,30,34).

What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide?

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide has a molecular weight of 506.53 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 155308155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).