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

C27H24Cl2FN7O4 — CID 162758228

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

4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide (PubChem CID 162758228) has the molecular formula C27H24Cl2FN7O4 and a molecular weight of 600.44 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-fluoro-N-methylbenzamide.

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-fluoro-N-methylbenzamide
• PubChem CID: 162758228
• Molecular Formula: C27H24Cl2FN7O4
• Molecular Weight: 600.44 g/mol
• Exact Mass: 599.13
• IUPAC Name: 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cc(Cl)nn3)CO2)cc1F
• InChI: InChI=1S/C27H24Cl2FN7O4/c1-31-26(38)20-9-8-19(13-21(20)30)32-27(39)24(11-17-5-3-2-4-6-17)37-16-40-36(15-41-37)23-12-18(28)7-10-22(23)35-14-25(29)33-34-35/h2-10,12-14,24H,11,15-16H2,1H3,(H,31,38)(H,32,39)
• InChIKey: DVQFXUZUIPLIRA-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.44
LogP ≤ 5	4.22
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-fluoro-N-methylbenzamide?

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-fluoro-N-methylbenzamide (CID 162758228) is 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide.

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-fluoro-N-methylbenzamide?

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-fluoro-N-methylbenzamide is CNC(=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-fluoro-N-methylbenzamide?

The InChIKey is DVQFXUZUIPLIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN7O4/c1-31-26(38)20-9-8-19(13-21(20)30)32-27(39)24(11-17-5-3-2-4-6-17)37-16-40-36(15-41-37)23-12-18(28)7-10-22(23)35-14-25(29)33-34-35/h2-10,12-14,24H,11,15-16H2,1H3,(H,31,38)(H,32,39).

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-fluoro-N-methylbenzamide?

4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide has a molecular weight of 600.44 g/mol, XLogP of 4.22, 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-fluoro-N-methylbenzamide is sourced from PubChem (CID 162758228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).