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

C26H24ClFN8O4 — CID 162758067

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

4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide (PubChem CID 162758067) has the molecular formula C26H24ClFN8O4 and a molecular weight of 566.98 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide
• PubChem CID: 162758067
• Molecular Formula: C26H24ClFN8O4
• Molecular Weight: 566.98 g/mol
• Exact Mass: 566.16
• IUPAC Name: 4-[[2-[5-[5-chloro-2-(tetrazol-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-n3cnnn3)CO2)cc1F
• InChI: InChI=1S/C26H24ClFN8O4/c1-29-25(37)20-9-8-19(13-21(20)28)31-26(38)24(11-17-5-3-2-4-6-17)36-16-39-35(15-40-36)23-12-18(27)7-10-22(23)34-14-30-32-33-34/h2-10,12-14,24H,11,15-16H2,1H3,(H,29,37)(H,31,38)
• InChIKey: OAYPRSRDXOAINC-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.98
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide (CID 162758067) is 4-[[2-[5-[5-chloro-2-(tetrazol-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-(tetrazol-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-(tetrazol-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-n3cnnn3)CO2)cc1F.

What is the InChIKey of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide?

The InChIKey is OAYPRSRDXOAINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN8O4/c1-29-25(37)20-9-8-19(13-21(20)28)31-26(38)24(11-17-5-3-2-4-6-17)36-16-39-35(15-40-36)23-12-18(27)7-10-22(23)34-14-30-32-33-34/h2-10,12-14,24H,11,15-16H2,1H3,(H,29,37)(H,31,38).

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

4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide has a molecular weight of 566.98 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 162758067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).