4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide

C26H22Cl2FN7O4 — CID 162758108

About 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide

4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide (PubChem CID 162758108) has the molecular formula C26H22Cl2FN7O4 and a molecular weight of 586.41 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
• PubChem CID: 162758108
• Molecular Formula: C26H22Cl2FN7O4
• Molecular Weight: 586.41 g/mol
• Exact Mass: 585.11
• IUPAC Name: 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
• SMILES: NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cc(Cl)nn3)CO2)cc1F
• InChI: InChI=1S/C26H22Cl2FN7O4/c27-17-6-9-21(34-13-24(28)32-33-34)22(11-17)35-14-40-36(15-39-35)23(10-16-4-2-1-3-5-16)26(38)31-18-7-8-19(25(30)37)20(29)12-18/h1-9,11-13,23H,10,14-15H2,(H2,30,37)(H,31,38)
• InChIKey: GXPCFJDHRGDCHA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.41
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?

The IUPAC name of 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide (CID 162758108) is 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide.

What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?

The canonical SMILES for 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide is NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cc(Cl)nn3)CO2)cc1F.

What is the InChIKey of 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?

The InChIKey is GXPCFJDHRGDCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN7O4/c27-17-6-9-21(34-13-24(28)32-33-34)22(11-17)35-14-40-36(15-39-35)23(10-16-4-2-1-3-5-16)26(38)31-18-7-8-19(25(30)37)20(29)12-18/h1-9,11-13,23H,10,14-15H2,(H2,30,37)(H,31,38).

What are the key properties of 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?

4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide has a molecular weight of 586.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 162758108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).