(2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide

C25H21F3N4O3S — CID 162611682

About (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide

(2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 162611682) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 162611682
• Molecular Formula: C25H21F3N4O3S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.13
• IUPAC Name: (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: CNC(=O)[C@H]1CCc2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc2O1
• InChI: InChI=1S/C25H21F3N4O3S/c1-30-21(33)20-7-4-14-11-17(6-8-19(14)35-20)32-23(36)31(22(34)24(32)9-2-10-24)16-5-3-15(13-29)18(12-16)25(26,27)28/h3,5-6,8,11-12,20H,2,4,7,9-10H2,1H3,(H,30,33)/t20-/m1/s1
• InChIKey: BAHDMGBYZFPJDY-HXUWFJFHSA-N
• XLogP: 4.08
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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 (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide (CID 162611682) is (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide is CNC(=O)[C@H]1CCc2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc2O1.

What is the InChIKey of (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is BAHDMGBYZFPJDY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-30-21(33)20-7-4-14-11-17(6-8-19(14)35-20)32-23(36)31(22(34)24(32)9-2-10-24)16-5-3-15(13-29)18(12-16)25(26,27)28/h3,5-6,8,11-12,20H,2,4,7,9-10H2,1H3,(H,30,33)/t20-/m1/s1.

What are the key properties of (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide?

(2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 162611682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).