21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one

C26H26F3N7O2 — CID 134238364

About 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one

21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one (PubChem CID 134238364) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one.

Molecular Properties

• Compound Name: 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one
• PubChem CID: 134238364
• Molecular Formula: C26H26F3N7O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one
• SMILES: O=C1CN2CCN(CC2)Cc2cccc(c2)Nc2nccc(n2)-c2ccc(nc2)CC(C(=O)C(F)(F)F)N1
• InChI: InChI=1S/C26H26F3N7O2/c27-26(28,29)24(38)22-13-19-5-4-18(14-31-19)21-6-7-30-25(34-21)32-20-3-1-2-17(12-20)15-35-8-10-36(11-9-35)16-23(37)33-22/h1-7,12,14,22H,8-11,13,15-16H2,(H,33,37)(H,30,32,34)
• InChIKey: WRRVBLQQKLTPPV-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one?

The IUPAC name of 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one (CID 134238364) is 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one.

What is the SMILES notation for 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one?

The canonical SMILES for 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one is O=C1CN2CCN(CC2)Cc2cccc(c2)Nc2nccc(n2)-c2ccc(nc2)CC(C(=O)C(F)(F)F)N1.

What is the InChIKey of 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one?

The InChIKey is WRRVBLQQKLTPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c27-26(28,29)24(38)22-13-19-5-4-18(14-31-19)21-6-7-30-25(34-21)32-20-3-1-2-17(12-20)15-35-8-10-36(11-9-35)16-23(37)33-22/h1-7,12,14,22H,8-11,13,15-16H2,(H,33,37)(H,30,32,34).

What are the key properties of 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one?

21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one has a molecular weight of 525.54 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one is sourced from PubChem (CID 134238364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).