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

C22H22ClF3N4O5 — CID 76821358

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

3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid (PubChem CID 76821358) has the molecular formula C22H22ClF3N4O5 and a molecular weight of 514.89 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid
• PubChem CID: 76821358
• Molecular Formula: C22H22ClF3N4O5
• Molecular Weight: 514.89 g/mol
• Exact Mass: 514.12
• IUPAC Name: 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid
• SMILES: CC(C)Oc1ccc(NC2NC(=O)N(CC(F)(F)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C22H22ClF3N4O5/c1-12(2)35-17-8-7-15(9-16(17)24)27-19-28-20(33)30(11-22(25,26)18(31)32)21(34)29(19)10-13-3-5-14(23)6-4-13/h3-9,12,19,27H,10-11H2,1-2H3,(H,28,33)(H,31,32)
• InChIKey: OFACXXBQKVXJPV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.89
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid (CID 76821358) is 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid.

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

The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid is CC(C)Oc1ccc(NC2NC(=O)N(CC(F)(F)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)cc1F.

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

The InChIKey is OFACXXBQKVXJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O5/c1-12(2)35-17-8-7-15(9-16(17)24)27-19-28-20(33)30(11-22(25,26)18(31)32)21(34)29(19)10-13-3-5-14(23)6-4-13/h3-9,12,19,27H,10-11H2,1-2H3,(H,28,33)(H,31,32).

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

3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid has a molecular weight of 514.89 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 76821358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).