5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H25ClF6N6O5 — CID 118159926

About 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118159926) has the molecular formula C26H25ClF6N6O5 and a molecular weight of 650.96 g/mol. Its IUPAC name is 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118159926
• Molecular Formula: C26H25ClF6N6O5
• Molecular Weight: 650.96 g/mol
• Exact Mass: 650.15
• IUPAC Name: 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)c1cc2c(ccc3nnc(C)n32)n1Cc1cc(Cl)cc(CN2CCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN6O.2C2HF3O2/c1-14-25-26-21-5-4-18-19(29(14)21)11-20(22(30)24-2)28(18)13-16-8-15(9-17(23)10-16)12-27-6-3-7-27;2*3-2(4,5)1(6)7/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,24,30);2*(H,6,7)
• InChIKey: KIQJMJQYCFGSNJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 142.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.96
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118159926) is 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1cc2c(ccc3nnc(C)n32)n1Cc1cc(Cl)cc(CN2CCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KIQJMJQYCFGSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O.2C2HF3O2/c1-14-25-26-21-5-4-18-19(29(14)21)11-20(22(30)24-2)28(18)13-16-8-15(9-17(23)10-16)12-27-6-3-7-27;2*3-2(4,5)1(6)7/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,24,30);2*(H,6,7).

What are the key properties of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 650.96 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118159926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).