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

C27H27F6IN2O7 — CID 6720984

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

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide (PubChem CID 6720984) has the molecular formula C27H27F6IN2O7 and a molecular weight of 732.41 g/mol. Its IUPAC name is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 6720984
• Molecular Formula: C27H27F6IN2O7
• Molecular Weight: 732.41 g/mol
• Exact Mass: 732.08
• IUPAC Name: N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC(F)(F)F)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O
• InChI: InChI=1S/C27H27F6IN2O7/c1-42-21-9-14(12-38)8-18(34)23(21)43-20-11-16(24(40)35-6-7-37)10-19(22(20)39)36(13-26(28,29)30)25(41)15-2-4-17(5-3-15)27(31,32)33/h2-5,8-9,11,19-20,22,37-39H,6-7,10,12-13H2,1H3,(H,35,40)/t19-,20+,22+/m1/s1
• InChIKey: RWGIEFFEIYCYEW-URVUXULASA-N
• XLogP: 3.43
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.41
LogP ≤ 5	3.43
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-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide (CID 6720984) is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC(F)(F)F)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O.

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

The InChIKey is RWGIEFFEIYCYEW-URVUXULASA-N. The full InChI is InChI=1S/C27H27F6IN2O7/c1-42-21-9-14(12-38)8-18(34)23(21)43-20-11-16(24(40)35-6-7-37)10-19(22(20)39)36(13-26(28,29)30)25(41)15-2-4-17(5-3-15)27(31,32)33/h2-5,8-9,11,19-20,22,37-39H,6-7,10,12-13H2,1H3,(H,35,40)/t19-,20+,22+/m1/s1.

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

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 732.41 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 6720984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).