N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

C35H42F3IN2O7 — CID 5079121

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 5079121) has the molecular formula C35H42F3IN2O7 and a molecular weight of 786.63 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 5079121
• Molecular Formula: C35H42F3IN2O7
• Molecular Weight: 786.63 g/mol
• Exact Mass: 786.20
• IUPAC Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CCC3CC2C3(C)C)C(=O)c2ccc(C(F)(F)F)cc2)C1O
• InChI: InChI=1S/C35H42F3IN2O7/c1-34(2)24-9-6-21(25(34)16-24)17-41(33(46)20-4-7-23(8-5-20)35(36,37)38)27-14-22(32(45)40-10-11-42)15-28(30(27)44)48-31-26(39)12-19(18-43)13-29(31)47-3/h4-5,7-8,12-13,15,21,24-25,27-28,30,42-44H,6,9-11,14,16-18H2,1-3H3,(H,40,45)
• InChIKey: MPBURLBQGSZQRQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.63
LogP ≤ 5	4.94
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 N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (CID 5079121) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CCC3CC2C3(C)C)C(=O)c2ccc(C(F)(F)F)cc2)C1O.

What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is MPBURLBQGSZQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3IN2O7/c1-34(2)24-9-6-21(25(34)16-24)17-41(33(46)20-4-7-23(8-5-20)35(36,37)38)27-14-22(32(45)40-10-11-42)15-28(30(27)44)48-31-26(39)12-19(18-43)13-29(31)47-3/h4-5,7-8,12-13,15,21,24-25,27-28,30,42-44H,6,9-11,14,16-18H2,1-3H3,(H,40,45).

What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[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 786.63 g/mol, XLogP of 4.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[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 5079121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).