4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide

C26H24F4N4O2S — CID 74222589

About 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide

4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 74222589) has the molecular formula C26H24F4N4O2S and a molecular weight of 532.56 g/mol. Its IUPAC name is 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
• PubChem CID: 74222589
• Molecular Formula: C26H24F4N4O2S
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.16
• IUPAC Name: 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCCC(C)(C)C3)cc1F
• InChI: InChI=1S/C26H24F4N4O2S/c1-24(2)9-4-10-25(14-24)22(36)33(16-6-5-15(13-31)19(11-16)26(28,29)30)23(37)34(25)17-7-8-18(20(27)12-17)21(35)32-3/h5-8,11-12H,4,9-10,14H2,1-3H3,(H,32,35)/t25-/m1/s1
• InChIKey: SDCCTWOPPMGNLK-RUZDIDTESA-N
• XLogP: 5.55
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	5.55
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-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide (CID 74222589) is 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCCC(C)(C)C3)cc1F.

What is the InChIKey of 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide?

The InChIKey is SDCCTWOPPMGNLK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H24F4N4O2S/c1-24(2)9-4-10-25(14-24)22(36)33(16-6-5-15(13-31)19(11-16)26(28,29)30)23(37)34(25)17-7-8-18(20(27)12-17)21(35)32-3/h5-8,11-12H,4,9-10,14H2,1-3H3,(H,32,35)/t25-/m1/s1.

What are the key properties of 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide?

4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 532.56 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 74222589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).