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

C26H34F3IN2O7 — CID 4548915

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

5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 4548915) has the molecular formula C26H34F3IN2O7 and a molecular weight of 670.46 g/mol. Its IUPAC name is 5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 4548915
• Molecular Formula: C26H34F3IN2O7
• Molecular Weight: 670.46 g/mol
• Exact Mass: 670.14
• IUPAC Name: 5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC(F)(F)F)C(=O)CC2CCCC2)C1O
• InChI: InChI=1S/C26H34F3IN2O7/c1-38-21-9-16(13-34)8-18(30)24(21)39-20-12-17(25(37)31-6-7-33)11-19(23(20)36)32(14-26(27,28)29)22(35)10-15-4-2-3-5-15/h8-9,12,15,19-20,23,33-34,36H,2-7,10-11,13-14H2,1H3,(H,31,37)
• InChIKey: WARJUDSJJSIQCD-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.46
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-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 4548915) is 5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC(F)(F)F)C(=O)CC2CCCC2)C1O.

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

The InChIKey is WARJUDSJJSIQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3IN2O7/c1-38-21-9-16(13-34)8-18(30)24(21)39-20-12-17(25(37)31-6-7-33)11-19(23(20)36)32(14-26(27,28)29)22(35)10-15-4-2-3-5-15/h8-9,12,15,19-20,23,33-34,36H,2-7,10-11,13-14H2,1H3,(H,31,37).

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

5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 670.46 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 4548915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).