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

C27H23Cl2F2N7O4 — CID 162758195

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

4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide (PubChem CID 162758195) has the molecular formula C27H23Cl2F2N7O4 and a molecular weight of 618.43 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-(4-fluorophenyl)propanoyl]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-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide
• PubChem CID: 162758195
• Molecular Formula: C27H23Cl2F2N7O4
• Molecular Weight: 618.43 g/mol
• Exact Mass: 617.12
• IUPAC Name: 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NC(=O)C(Cc2ccc(F)cc2)N2CON(c3cc(Cl)ccc3-n3cc(Cl)nn3)CO2)cc1F
• InChI: InChI=1S/C27H23Cl2F2N7O4/c1-32-26(39)20-8-7-19(12-21(20)31)33-27(40)24(10-16-2-5-18(30)6-3-16)38-15-41-37(14-42-38)23-11-17(28)4-9-22(23)36-13-25(29)34-35-36/h2-9,11-13,24H,10,14-15H2,1H3,(H,32,39)(H,33,40)
• InChIKey: MHFGMBYDSJQFMC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.43
LogP ≤ 5	4.36
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-(4-fluorophenyl)propanoyl]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-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide (CID 162758195) is 4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)propanoyl]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-(4-fluorophenyl)propanoyl]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-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)C(Cc2ccc(F)cc2)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-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide?

The InChIKey is MHFGMBYDSJQFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F2N7O4/c1-32-26(39)20-8-7-19(12-21(20)31)33-27(40)24(10-16-2-5-18(30)6-3-16)38-15-41-37(14-42-38)23-11-17(28)4-9-22(23)36-13-25(29)34-35-36/h2-9,11-13,24H,10,14-15H2,1H3,(H,32,39)(H,33,40).

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-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide?

4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide has a molecular weight of 618.43 g/mol, XLogP of 4.36, 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-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 162758195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).