N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

C35H38F3IN2O9 — CID 6721824

About N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 6721824) has the molecular formula C35H38F3IN2O9 and a molecular weight of 814.59 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 6721824
• Molecular Formula: C35H38F3IN2O9
• Molecular Weight: 814.59 g/mol
• Exact Mass: 814.16
• IUPAC Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
• SMILES: COc1ccc(OC)c(CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2CC(C(=O)NCCO)=CC(Oc3c(I)cc(CO)cc3OC)[C@H]2O)c1
• InChI: InChI=1S/C35H38F3IN2O9/c1-47-25-8-9-28(48-2)22(16-25)10-12-41(34(46)21-4-6-24(7-5-21)35(36,37)38)27-17-23(33(45)40-11-13-42)18-29(31(27)44)50-32-26(39)14-20(19-43)15-30(32)49-3/h4-9,14-16,18,27,29,31,42-44H,10-13,17,19H2,1-3H3,(H,40,45)/t27-,29?,31+/m1/s1
• InChIKey: PXYHIHDNSJACPT-SVQIFARWSA-N
• XLogP: 4.13
• TPSA: 147.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	814.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (CID 6721824) is N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is COc1ccc(OC)c(CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2CC(C(=O)NCCO)=CC(Oc3c(I)cc(CO)cc3OC)[C@H]2O)c1.

What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is PXYHIHDNSJACPT-SVQIFARWSA-N. The full InChI is InChI=1S/C35H38F3IN2O9/c1-47-25-8-9-28(48-2)22(16-25)10-12-41(34(46)21-4-6-24(7-5-21)35(36,37)38)27-17-23(33(45)40-11-13-42)18-29(31(27)44)50-32-26(39)14-20(19-43)15-30(32)49-3/h4-9,14-16,18,27,29,31,42-44H,10-13,17,19H2,1-3H3,(H,40,45)/t27-,29?,31+/m1/s1.

What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 814.59 g/mol, XLogP of 4.13, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 6721824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).