3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid

C23H21F3N4O5 — CID 138752920

About 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (PubChem CID 138752920) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 138752920
• Molecular Formula: C23H21F3N4O5
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.15
• IUPAC Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
• SMILES: Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(N4CCNC4=O)cc3)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C23H21F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,17H,9-12H2,1H3,(H,27,34)(H,32,33)
• InChIKey: MJVBXLYAIBQHPI-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (CID 138752920) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

What is the SMILES notation for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(N4CCNC4=O)cc3)C2=O)cccc1C(F)(F)F.

What is the InChIKey of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?

The InChIKey is MJVBXLYAIBQHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,17H,9-12H2,1H3,(H,27,34)(H,32,33).

What are the key properties of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 490.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).