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

C27H24ClFN4O5 — CID 58578446

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

4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid (PubChem CID 58578446) has the molecular formula C27H24ClFN4O5 and a molecular weight of 538.96 g/mol. Its IUPAC name is 4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
• PubChem CID: 58578446
• Molecular Formula: C27H24ClFN4O5
• Molecular Weight: 538.96 g/mol
• Exact Mass: 538.14
• IUPAC Name: 4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
• SMILES: CC(C)Oc1ccc(Nc2nc(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)n2Cc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C27H24ClFN4O5/c1-16(2)38-23-12-11-21(13-22(23)29)30-25-31-26(36)33(15-17-3-7-19(8-4-17)24(34)35)27(37)32(25)14-18-5-9-20(28)10-6-18/h3-13,16H,14-15H2,1-2H3,(H,34,35)(H,30,31,36)
• InChIKey: DNJOLFSVJHMOER-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.96
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid (CID 58578446) is 4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid is CC(C)Oc1ccc(Nc2nc(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)n2Cc2ccc(Cl)cc2)cc1F.

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

The InChIKey is DNJOLFSVJHMOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O5/c1-16(2)38-23-12-11-21(13-22(23)29)30-25-31-26(36)33(15-17-3-7-19(8-4-17)24(34)35)27(37)32(25)14-18-5-9-20(28)10-6-18/h3-13,16H,14-15H2,1-2H3,(H,34,35)(H,30,31,36).

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

4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid has a molecular weight of 538.96 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58578446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).