4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide

C20H21F2IN2O4S — CID 58146014

About 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide (PubChem CID 58146014) has the molecular formula C20H21F2IN2O4S and a molecular weight of 550.37 g/mol. Its IUPAC name is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
• PubChem CID: 58146014
• Molecular Formula: C20H21F2IN2O4S
• Molecular Weight: 550.37 g/mol
• Exact Mass: 550.02
• IUPAC Name: 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
• SMILES: CS(=O)(=O)N1CCC[C@@H]1COc1cc(F)cc(Cc2ccc(I)cc2F)c1C(N)=O
• InChI: InChI=1S/C20H21F2IN2O4S/c1-30(27,28)25-6-2-3-16(25)11-29-18-9-14(21)8-13(19(18)20(24)26)7-12-4-5-15(23)10-17(12)22/h4-5,8-10,16H,2-3,6-7,11H2,1H3,(H2,24,26)/t16-/m1/s1
• InChIKey: LZHRXWUIIQSYAE-MRXNPFEDSA-N
• XLogP: 3.06
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.37
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide?

The IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide (CID 58146014) is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide.

What is the SMILES notation for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide?

The canonical SMILES for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide is CS(=O)(=O)N1CCC[C@@H]1COc1cc(F)cc(Cc2ccc(I)cc2F)c1C(N)=O.

What is the InChIKey of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide?

The InChIKey is LZHRXWUIIQSYAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21F2IN2O4S/c1-30(27,28)25-6-2-3-16(25)11-29-18-9-14(21)8-13(19(18)20(24)26)7-12-4-5-15(23)10-17(12)22/h4-5,8-10,16H,2-3,6-7,11H2,1H3,(H2,24,26)/t16-/m1/s1.

What are the key properties of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide?

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide has a molecular weight of 550.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide is sourced from PubChem (CID 58146014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).