3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione

C25H11F5N2O2 — CID 59342154

About 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione

3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione (PubChem CID 59342154) has the molecular formula C25H11F5N2O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione.

Molecular Properties

• Compound Name: 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione
• PubChem CID: 59342154
• Molecular Formula: C25H11F5N2O2
• Molecular Weight: 466.37 g/mol
• Exact Mass: 466.07
• IUPAC Name: 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione
• SMILES: O=C1c2cccc(c2)C(=O)c2cccc(n2)-c2cc(c(F)c(C(F)(F)F)c2F)-c2cccc1n2
• InChI: InChI=1S/C25H11F5N2O2/c26-21-14-11-15(22(27)20(21)25(28,29)30)17-7-3-9-19(32-17)24(34)13-5-1-4-12(10-13)23(33)18-8-2-6-16(14)31-18/h1-11H
• InChIKey: VUBBFXGZFVYBBX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 59.92 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione?

The IUPAC name of 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione (CID 59342154) is 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione.

What is the SMILES notation for 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione?

The canonical SMILES for 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione is O=C1c2cccc(c2)C(=O)c2cccc(n2)-c2cc(c(F)c(C(F)(F)F)c2F)-c2cccc1n2.

What is the InChIKey of 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione?

The InChIKey is VUBBFXGZFVYBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F5N2O2/c26-21-14-11-15(22(27)20(21)25(28,29)30)17-7-3-9-19(32-17)24(34)13-5-1-4-12(10-13)23(33)18-8-2-6-16(14)31-18/h1-11H.

What are the key properties of 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione?

3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione has a molecular weight of 466.37 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-(trifluoromethyl)-23,25-diazapentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(23),2(26),3,5,7(25),8,10,13,15,17(24),19,21-dodecaene-12,18-dione is sourced from PubChem (CID 59342154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).