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

C29H23Cl2F2N7O4 — CID 169323928

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

4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide (PubChem CID 169323928) has the molecular formula C29H23Cl2F2N7O4 and a molecular weight of 642.45 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide
• PubChem CID: 169323928
• Molecular Formula: C29H23Cl2F2N7O4
• Molecular Weight: 642.45 g/mol
• Exact Mass: 641.12
• IUPAC Name: 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NC(=O)C(Cc2ccc(F)cc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)cc1F
• InChI: InChI=1S/C29H23Cl2F2N7O4/c1-34-28(43)20-8-7-19(12-21(20)33)35-29(44)24(10-16-2-5-18(32)6-3-16)39-15-26(41)38(14-27(39)42)23-11-17(30)4-9-22(23)40-13-25(31)36-37-40/h2-9,11-13,24H,10,14-15H2,1H3,(H,34,43)(H,35,44)
• InChIKey: BGJMUVYSUCZZOO-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide?

The IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide (CID 169323928) is 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)C(Cc2ccc(F)cc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)cc1F.

What is the InChIKey of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide?

The InChIKey is BGJMUVYSUCZZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F2N7O4/c1-34-28(43)20-8-7-19(12-21(20)33)35-29(44)24(10-16-2-5-18(32)6-3-16)39-15-26(41)38(14-27(39)42)23-11-17(30)4-9-22(23)40-13-25(31)36-37-40/h2-9,11-13,24H,10,14-15H2,1H3,(H,34,43)(H,35,44).

What are the key properties of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide?

4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide has a molecular weight of 642.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 169323928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).