N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide

C30H34F3IN2O8 — CID 4608094

About N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide (PubChem CID 4608094) has the molecular formula C30H34F3IN2O8 and a molecular weight of 734.51 g/mol. Its IUPAC name is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 4608094
• Molecular Formula: C30H34F3IN2O8
• Molecular Weight: 734.51 g/mol
• Exact Mass: 734.13
• IUPAC Name: N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CCCO2)C(=O)c2ccc(C(F)(F)F)cc2)C1O
• InChI: InChI=1S/C30H34F3IN2O8/c1-42-25-12-17(16-38)11-22(34)27(25)44-24-14-19(28(40)35-8-9-37)13-23(26(24)39)36(15-21-3-2-10-43-21)29(41)18-4-6-20(7-5-18)30(31,32)33/h4-7,11-12,14,21,23-24,26,37-39H,2-3,8-10,13,15-16H2,1H3,(H,35,40)
• InChIKey: YGHVITJIAPWEHH-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.51
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide (CID 4608094) is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CCCO2)C(=O)c2ccc(C(F)(F)F)cc2)C1O.

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

The InChIKey is YGHVITJIAPWEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3IN2O8/c1-42-25-12-17(16-38)11-22(34)27(25)44-24-14-19(28(40)35-8-9-37)13-23(26(24)39)36(15-21-3-2-10-43-21)29(41)18-4-6-20(7-5-18)30(31,32)33/h4-7,11-12,14,21,23-24,26,37-39H,2-3,8-10,13,15-16H2,1H3,(H,35,40).

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

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 734.51 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4608094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).