1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone

C24H18F9N3O3 — CID 101438590

About 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone

1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone (PubChem CID 101438590) has the molecular formula C24H18F9N3O3 and a molecular weight of 567.41 g/mol. Its IUPAC name is 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone
• PubChem CID: 101438590
• Molecular Formula: C24H18F9N3O3
• Molecular Weight: 567.41 g/mol
• Exact Mass: 567.12
• IUPAC Name: 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1Cc2cc3cc(c2)CN(C(=O)C(F)(F)F)Cc2cc(cc(c2)CN(C(=O)C(F)(F)F)C3)C1)C(F)(F)F
• InChI: InChI=1S/C24H18F9N3O3/c25-22(26,27)19(37)34-7-13-1-14-3-15(2-13)9-36(21(39)24(31,32)33)12-18-5-16(10-34)4-17(6-18)11-35(8-14)20(38)23(28,29)30/h1-6H,7-12H2
• InChIKey: XKVPENSRIGHNSH-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 60.93 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.41
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone (CID 101438590) is 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2cc3cc(c2)CN(C(=O)C(F)(F)F)Cc2cc(cc(c2)CN(C(=O)C(F)(F)F)C3)C1)C(F)(F)F.

What is the InChIKey of 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone?

The InChIKey is XKVPENSRIGHNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F9N3O3/c25-22(26,27)19(37)34-7-13-1-14-3-15(2-13)9-36(21(39)24(31,32)33)12-18-5-16(10-34)4-17(6-18)11-35(8-14)20(38)23(28,29)30/h1-6H,7-12H2.

What are the key properties of 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone?

1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 567.41 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13,18-bis(2,2,2-trifluoroacetyl)-5,13,18-triazatetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaen-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101438590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).