4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C19H16F3N3O2S — CID 25499433

About 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 25499433) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 25499433
• Molecular Formula: C19H16F3N3O2S
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.09
• IUPAC Name: 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C19H16F3N3O2S/c1-10-14-17(24-13-6-3-7-25(13)18(14)27)28-15(10)16(26)23-9-11-4-2-5-12(8-11)19(20,21)22/h2,4-5,8H,3,6-7,9H2,1H3,(H,23,26)
• InChIKey: QFNVNNDBZBJZJK-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 25499433) is 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is QFNVNNDBZBJZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-10-14-17(24-13-6-3-7-25(13)18(14)27)28-15(10)16(26)23-9-11-4-2-5-12(8-11)19(20,21)22/h2,4-5,8H,3,6-7,9H2,1H3,(H,23,26).

What are the key properties of 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 25499433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).