N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C22H22F3N3O2S — CID 42883197

About N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 42883197) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 42883197
• Molecular Formula: C22H22F3N3O2S
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.14
• IUPAC Name: N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC3(CC2)SCC(=O)N3c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C22H22F3N3O2S/c1-15-5-7-17(8-6-15)26-20(30)27-11-9-21(10-12-27)28(19(29)14-31-21)18-4-2-3-16(13-18)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,30)
• InChIKey: IPMVERMPCOUHQG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 42883197) is N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CC2)SCC(=O)N3c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is IPMVERMPCOUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-15-5-7-17(8-6-15)26-20(30)27-11-9-21(10-12-27)28(19(29)14-31-21)18-4-2-3-16(13-18)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,30).

What are the key properties of N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42883197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).