2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

C23H23F3N4O2S — CID 46281946

About 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 46281946) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
• PubChem CID: 46281946
• Molecular Formula: C23H23F3N4O2S
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.15
• IUPAC Name: 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
• SMILES: COc1ccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)N=C2SC)cc1
• InChI: InChI=1S/C23H23F3N4O2S/c1-32-16-9-7-15(8-10-16)19-20(33-2)29-22(28-19)11-13-30(14-12-22)21(31)27-18-6-4-3-5-17(18)23(24,25)26/h3-10H,11-14H2,1-2H3,(H,27,31)
• InChIKey: HEPMDGIVVAHOML-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The IUPAC name of 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 46281946) is 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The canonical SMILES for 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is COc1ccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)N=C2SC)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The InChIKey is HEPMDGIVVAHOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-32-16-9-7-15(8-10-16)19-20(33-2)29-22(28-19)11-13-30(14-12-22)21(31)27-18-6-4-3-5-17(18)23(24,25)26/h3-10H,11-14H2,1-2H3,(H,27,31).

What are the key properties of 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 46281946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).