4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

C23H17ClF3N5O2S — CID 91309566

About 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (PubChem CID 91309566) has the molecular formula C23H17ClF3N5O2S and a molecular weight of 519.94 g/mol. Its IUPAC name is 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
• PubChem CID: 91309566
• Molecular Formula: C23H17ClF3N5O2S
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.07
• IUPAC Name: 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
• SMILES: Cc1c(-n2c(O)c3n(c2=O)C2CC3N(C(=S)Nc3cccc(C(F)(F)F)c3)C2)ccc(C#N)c1Cl
• InChI: InChI=1S/C23H17ClF3N5O2S/c1-11-16(6-5-12(9-28)18(11)24)32-20(33)19-17-8-15(31(19)22(32)34)10-30(17)21(35)29-14-4-2-3-13(7-14)23(25,26)27/h2-7,15,17,33H,8,10H2,1H3,(H,29,35)
• InChIKey: LIQLSPAAFHOCCM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (CID 91309566) is 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

What is the SMILES notation for 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The canonical SMILES for 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is Cc1c(-n2c(O)c3n(c2=O)C2CC3N(C(=S)Nc3cccc(C(F)(F)F)c3)C2)ccc(C#N)c1Cl.

What is the InChIKey of 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The InChIKey is LIQLSPAAFHOCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2S/c1-11-16(6-5-12(9-28)18(11)24)32-20(33)19-17-8-15(31(19)22(32)34)10-30(17)21(35)29-14-4-2-3-13(7-14)23(25,26)27/h2-7,15,17,33H,8,10H2,1H3,(H,29,35).

What are the key properties of 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide has a molecular weight of 519.94 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is sourced from PubChem (CID 91309566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).