2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid

C26H26ClF3N6O4 — CID 66896969

About 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 66896969) has the molecular formula C26H26ClF3N6O4 and a molecular weight of 578.98 g/mol. Its IUPAC name is 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 66896969
• Molecular Formula: C26H26ClF3N6O4
• Molecular Weight: 578.98 g/mol
• Exact Mass: 578.17
• IUPAC Name: 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(COc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25ClN6O2.C2HF3O2/c25-20-14-27-24-29-18-3-1-2-16(12-18)4-5-17-13-19(28-23(20)30-24)6-7-21(17)33-15-22(32)31-10-8-26-9-11-31;3-2(4,5)1(6)7/h1-3,6-7,12-14,26H,4-5,8-11,15H2,(H2,27,28,29,30);(H,6,7)
• InChIKey: KNWUWGFIQPHQLQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 66896969) is 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(COc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid?

The InChIKey is KNWUWGFIQPHQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2.C2HF3O2/c25-20-14-27-24-29-18-3-1-2-16(12-18)4-5-17-13-19(28-23(20)30-24)6-7-21(17)33-15-22(32)31-10-8-26-9-11-31;3-2(4,5)1(6)7/h1-3,6-7,12-14,26H,4-5,8-11,15H2,(H2,27,28,29,30);(H,6,7).

What are the key properties of 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid?

2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 578.98 g/mol, XLogP of 4.16, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66896969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).