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

C26H21Cl2F2N7O4 — CID 162758063

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-fluorobenzamide

4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluorobenzamide (PubChem CID 162758063) has the molecular formula C26H21Cl2F2N7O4 and a molecular weight of 604.40 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-fluorobenzamide.

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-fluorobenzamide
• PubChem CID: 162758063
• Molecular Formula: C26H21Cl2F2N7O4
• Molecular Weight: 604.40 g/mol
• Exact Mass: 603.10
• 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-fluorobenzamide
• SMILES: NC(=O)c1ccc(NC(=O)C(Cc2ccc(F)cc2)N2CON(c3cc(Cl)ccc3-n3cc(Cl)nn3)CO2)cc1F
• InChI: InChI=1S/C26H21Cl2F2N7O4/c27-16-3-8-21(35-12-24(28)33-34-35)22(10-16)36-13-41-37(14-40-36)23(9-15-1-4-17(29)5-2-15)26(39)32-18-6-7-19(25(31)38)20(30)11-18/h1-8,10-12,23H,9,13-14H2,(H2,31,38)(H,32,39)
• InChIKey: UUHXNLCACDWAJN-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 127.84 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	604.40
LogP ≤ 5	4.10
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-fluorobenzamide?

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-fluorobenzamide (CID 162758063) 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-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-(4-fluorophenyl)propanoyl]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-(4-fluorophenyl)propanoyl]amino]-2-fluorobenzamide is NC(=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-fluorobenzamide?

The InChIKey is UUHXNLCACDWAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F2N7O4/c27-16-3-8-21(35-12-24(28)33-34-35)22(10-16)36-13-41-37(14-40-36)23(9-15-1-4-17(29)5-2-15)26(39)32-18-6-7-19(25(31)38)20(30)11-18/h1-8,10-12,23H,9,13-14H2,(H2,31,38)(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-(4-fluorophenyl)propanoyl]amino]-2-fluorobenzamide?

4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluorobenzamide has a molecular weight of 604.40 g/mol, XLogP of 4.10, 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-fluorobenzamide is sourced from PubChem (CID 162758063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).