1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid

C24H24ClFN4O5 — CID 58578524

About 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 58578524) has the molecular formula C24H24ClFN4O5 and a molecular weight of 502.93 g/mol. Its IUPAC name is 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 58578524
• Molecular Formula: C24H24ClFN4O5
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)Oc1ccc(Nc2nc(=O)n(CC3(C(=O)O)CC3)c(=O)n2Cc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C24H24ClFN4O5/c1-14(2)35-19-8-7-17(11-18(19)26)27-21-28-22(33)30(13-24(9-10-24)20(31)32)23(34)29(21)12-15-3-5-16(25)6-4-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,31,32)(H,27,28,33)
• InChIKey: SEXDOMXDYBZSNF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 58578524) is 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid is CC(C)Oc1ccc(Nc2nc(=O)n(CC3(C(=O)O)CC3)c(=O)n2Cc2ccc(Cl)cc2)cc1F.

What is the InChIKey of 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is SEXDOMXDYBZSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O5/c1-14(2)35-19-8-7-17(11-18(19)26)27-21-28-22(33)30(13-24(9-10-24)20(31)32)23(34)29(21)12-15-3-5-16(25)6-4-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,31,32)(H,27,28,33).

What are the key properties of 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58578524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).