4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide

C23H28F3IN2O8 — CID 4548921

About 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide (PubChem CID 4548921) has the molecular formula C23H28F3IN2O8 and a molecular weight of 644.38 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 4548921
• Molecular Formula: C23H28F3IN2O8
• Molecular Weight: 644.38 g/mol
• Exact Mass: 644.08
• IUPAC Name: 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
• SMILES: CCC(=O)C(=O)N(CC(F)(F)F)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C23H28F3IN2O8/c1-3-16(32)22(35)29(11-23(24,25)26)15-8-13(21(34)28-4-5-30)9-17(19(15)33)37-20-14(27)6-12(10-31)7-18(20)36-2/h6-7,9,15,17,19,30-31,33H,3-5,8,10-11H2,1-2H3,(H,28,34)
• InChIKey: DTOAOJRMRCNICJ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 145.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.38
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide (CID 4548921) is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide is CCC(=O)C(=O)N(CC(F)(F)F)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

The InChIKey is DTOAOJRMRCNICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3IN2O8/c1-3-16(32)22(35)29(11-23(24,25)26)15-8-13(21(34)28-4-5-30)9-17(19(15)33)37-20-14(27)6-12(10-31)7-18(20)36-2/h6-7,9,15,17,19,30-31,33H,3-5,8,10-11H2,1-2H3,(H,28,34).

What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide has a molecular weight of 644.38 g/mol, XLogP of 1.08, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-oxobutanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 4548921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).