4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)

C24H21F9N6O6 — CID 158403228

About 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)

4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158403228) has the molecular formula C24H21F9N6O6 and a molecular weight of 660.45 g/mol. Its IUPAC name is 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 158403228
• Molecular Formula: C24H21F9N6O6
• Molecular Weight: 660.45 g/mol
• Exact Mass: 660.14
• IUPAC Name: 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc2c(c1)-c1nc(C3CCCNC3)[nH]c1-c1ccncc1N2
• InChI: InChI=1S/C18H18N6.3C2HF3O2/c1-3-11(9-19-6-1)17-23-15-12-5-8-20-10-14(12)22-18-13(16(15)24-17)4-2-7-21-18;3*3-2(4,5)1(6)7/h2,4-5,7-8,10-11,19H,1,3,6,9H2,(H,21,22)(H,23,24);3*(H,6,7)
• InChIKey: GYIZIVMOPLTRKX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 190.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.45
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) (CID 158403228) is 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc2c(c1)-c1nc(C3CCCNC3)[nH]c1-c1ccncc1N2.

What is the InChIKey of 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is GYIZIVMOPLTRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6.3C2HF3O2/c1-3-11(9-19-6-1)17-23-15-12-5-8-20-10-14(12)22-18-13(16(15)24-17)4-2-7-21-18;3*3-2(4,5)1(6)7/h2,4-5,7-8,10-11,19H,1,3,6,9H2,(H,21,22)(H,23,24);3*(H,6,7).

What are the key properties of 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)?

4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 660.45 g/mol, XLogP of 4.96, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-piperidin-3-yl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158403228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).