3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid

C23H26F2IN3O4 — CID 22243974

About 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid

3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22243974) has the molecular formula C23H26F2IN3O4 and a molecular weight of 573.38 g/mol. Its IUPAC name is 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

• Compound Name: 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
• PubChem CID: 22243974
• Molecular Formula: C23H26F2IN3O4
• Molecular Weight: 573.38 g/mol
• Exact Mass: 573.09
• IUPAC Name: 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
• SMILES: Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(CC(C)(C)O)CC2)c(F)c1F
• InChI: InChI=1S/C23H26F2IN3O4/c1-13-10-14(26)4-5-17(13)27-20-16(22(31)32)11-15(18(24)19(20)25)21(30)29-8-6-28(7-9-29)12-23(2,3)33/h4-5,10-11,27,33H,6-9,12H2,1-3H3,(H,31,32)
• InChIKey: CQDMVPIMNLKGRX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.38
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid?

The IUPAC name of 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid (CID 22243974) is 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid.

What is the SMILES notation for 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid?

The canonical SMILES for 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(CC(C)(C)O)CC2)c(F)c1F.

What is the InChIKey of 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid?

The InChIKey is CQDMVPIMNLKGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2IN3O4/c1-13-10-14(26)4-5-17(13)27-20-16(22(31)32)11-15(18(24)19(20)25)21(30)29-8-6-28(7-9-29)12-23(2,3)33/h4-5,10-11,27,33H,6-9,12H2,1-3H3,(H,31,32).

What are the key properties of 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid?

3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 573.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22243974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).