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

C23H19F4N3O5 — CID 138752931

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

3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (PubChem CID 138752931) has the molecular formula C23H19F4N3O5 and a molecular weight of 493.41 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 138752931
• Molecular Formula: C23H19F4N3O5
• Molecular Weight: 493.41 g/mol
• Exact Mass: 493.13
• IUPAC Name: 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
• SMILES: O=C(O)C1CN(c2ccc(N3CCCC3=O)cc2)C(=O)N(Cc2cccc(F)c2C(F)(F)F)C1=O
• InChI: InChI=1S/C23H19F4N3O5/c24-17-4-1-3-13(19(17)23(25,26)27)11-30-20(32)16(21(33)34)12-29(22(30)35)15-8-6-14(7-9-15)28-10-2-5-18(28)31/h1,3-4,6-9,16H,2,5,10-12H2,(H,33,34)
• InChIKey: HRSOZAPMZSDZNS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.41
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
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-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (CID 138752931) is 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is O=C(O)C1CN(c2ccc(N3CCCC3=O)cc2)C(=O)N(Cc2cccc(F)c2C(F)(F)F)C1=O.

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

The InChIKey is HRSOZAPMZSDZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O5/c24-17-4-1-3-13(19(17)23(25,26)27)11-30-20(32)16(21(33)34)12-29(22(30)35)15-8-6-14(7-9-15)28-10-2-5-18(28)31/h1,3-4,6-9,16H,2,5,10-12H2,(H,33,34).

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

3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 493.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).