3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide

C25H25F3N4O3S — CID 141297922

About 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide

3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide (PubChem CID 141297922) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide
• PubChem CID: 141297922
• Molecular Formula: C25H25F3N4O3S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.16
• IUPAC Name: 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide
• SMILES: N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(=O)NCCO)cc3)C2S)cc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O3S/c26-25(27,28)20-14-19(8-5-17(20)15-29)31-22(35)24(10-1-11-24)32(23(31)36)18-6-2-16(3-7-18)4-9-21(34)30-12-13-33/h2-3,5-8,14,23,33,36H,1,4,9-13H2,(H,30,34)
• InChIKey: SOJKLXHRHOHSTR-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 96.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide?

The IUPAC name of 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide (CID 141297922) is 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide.

What is the SMILES notation for 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide?

The canonical SMILES for 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide is N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(=O)NCCO)cc3)C2S)cc1C(F)(F)F.

What is the InChIKey of 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide?

The InChIKey is SOJKLXHRHOHSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c26-25(27,28)20-14-19(8-5-17(20)15-29)31-22(35)24(10-1-11-24)32(23(31)36)18-6-2-16(3-7-18)4-9-21(34)30-12-13-33/h2-3,5-8,14,23,33,36H,1,4,9-13H2,(H,30,34).

What are the key properties of 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide?

3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 518.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 141297922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).