3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide

C24H19F3N6O2S — CID 58801450

About 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide

3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58801450) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58801450
• Molecular Formula: C24H19F3N6O2S
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.12
• IUPAC Name: 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
• SMILES: CNc1nc2sc(-c3cccc(C(=O)NCc4cccc(OC(F)(F)F)c4)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C24H19F3N6O2S/c1-28-20-17-19(33(2)12-30-17)18-23(32-20)36-22(31-18)15-7-4-6-14(10-15)21(34)29-11-13-5-3-8-16(9-13)35-24(25,26)27/h3-10,12H,11H2,1-2H3,(H,28,32)(H,29,34)
• InChIKey: WMWYHCKFPGZUGA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The IUPAC name of 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58801450) is 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.

What is the SMILES notation for 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The canonical SMILES for 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is CNc1nc2sc(-c3cccc(C(=O)NCc4cccc(OC(F)(F)F)c4)c3)nc2c2c1ncn2C.

What is the InChIKey of 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is WMWYHCKFPGZUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-28-20-17-19(33(2)12-30-17)18-23(32-20)36-22(31-18)15-7-4-6-14(10-15)21(34)29-11-13-5-3-8-16(9-13)35-24(25,26)27/h3-10,12H,11H2,1-2H3,(H,28,32)(H,29,34).

What are the key properties of 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 512.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58801450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).