4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid)

C23H13ClF7N5O4 — CID 87197262

About 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid)

4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87197262) has the molecular formula C23H13ClF7N5O4 and a molecular weight of 591.83 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87197262
• Molecular Formula: C23H13ClF7N5O4
• Molecular Weight: 591.83 g/mol
• Exact Mass: 591.05
• IUPAC Name: 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H11ClFN5.2C2HF3O2/c20-13-8-10(3-4-14(13)21)18-25-16-11-5-7-22-9-15(11)24-19-12(17(16)26-18)2-1-6-23-19;2*3-2(4,5)1(6)7/h1-9H,(H,23,24)(H,25,26);2*(H,6,7)
• InChIKey: WPIIHCMAHHOPID-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.83
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid) (CID 87197262) is 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WPIIHCMAHHOPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN5.2C2HF3O2/c20-13-8-10(3-4-14(13)21)18-25-16-11-5-7-22-9-15(11)24-19-12(17(16)26-18)2-1-6-23-19;2*3-2(4,5)1(6)7/h1-9H,(H,23,24)(H,25,26);2*(H,6,7).

What are the key properties of 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid)?

4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 591.83 g/mol, XLogP of 6.32, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluorophenyl)-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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87197262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).