11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide

C22H20F4N6O5S — CID 165414209

About 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide

11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide (PubChem CID 165414209) has the molecular formula C22H20F4N6O5S and a molecular weight of 556.50 g/mol. Its IUPAC name is 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide.

Molecular Properties

• Compound Name: 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
• PubChem CID: 165414209
• Molecular Formula: C22H20F4N6O5S
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.12
• IUPAC Name: 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
• SMILES: CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCO3
• InChI: InChI=1S/C22H20F4N6O5S/c1-2-15-20(31-10-18-17(36-12-37-18)8-19(31)29-15)21(33)27-9-13-3-4-16(14(23)7-13)32-6-5-30(11-28-32)38(34,35)22(24,25)26/h3-4,7-8,10-11H,2,5-6,9,12H2,1H3,(H,27,33)
• InChIKey: WHKDPLYFZRNBQI-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?

The IUPAC name of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide (CID 165414209) is 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide.

What is the SMILES notation for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?

The canonical SMILES for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide is CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCO3.

What is the InChIKey of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?

The InChIKey is WHKDPLYFZRNBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O5S/c1-2-15-20(31-10-18-17(36-12-37-18)8-19(31)29-15)21(33)27-9-13-3-4-16(14(23)7-13)32-6-5-30(11-28-32)38(34,35)22(24,25)26/h3-4,7-8,10-11H,2,5-6,9,12H2,1H3,(H,27,33).

What are the key properties of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?

11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide has a molecular weight of 556.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide is sourced from PubChem (CID 165414209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).