5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C28H34FIN2O7 — CID 3626744

About 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 3626744) has the molecular formula C28H34FIN2O7 and a molecular weight of 656.49 g/mol. Its IUPAC name is 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 3626744
• Molecular Formula: C28H34FIN2O7
• Molecular Weight: 656.49 g/mol
• Exact Mass: 656.14
• IUPAC Name: 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCCC(=O)N(Cc1ccccc1F)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C28H34FIN2O7/c1-3-6-25(35)32(15-18-7-4-5-8-20(18)29)22-13-19(28(37)31-9-10-33)14-23(26(22)36)39-27-21(30)11-17(16-34)12-24(27)38-2/h4-5,7-8,11-12,14,22-23,26,33-34,36H,3,6,9-10,13,15-16H2,1-2H3,(H,31,37)
• InChIKey: YBQNZYCVMIFFCO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 3626744) is 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCCC(=O)N(Cc1ccccc1F)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

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

The InChIKey is YBQNZYCVMIFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FIN2O7/c1-3-6-25(35)32(15-18-7-4-5-8-20(18)29)22-13-19(28(37)31-9-10-33)14-23(26(22)36)39-27-21(30)11-17(16-34)12-24(27)38-2/h4-5,7-8,11-12,14,22-23,26,33-34,36H,3,6,9-10,13,15-16H2,1-2H3,(H,31,37).

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

5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 656.49 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 3626744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).