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

C30H30F3IN2O8 — CID 6721464

About N-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-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 6721464) has the molecular formula C30H30F3IN2O8 and a molecular weight of 730.47 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-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: 6721464
• Molecular Formula: C30H30F3IN2O8
• Molecular Weight: 730.47 g/mol
• Exact Mass: 730.10
• IUPAC Name: N-(furan-3-ylmethyl)-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: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccoc2)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O
• InChI: InChI=1S/C30H30F3IN2O8/c1-42-25-11-18(15-38)10-22(34)27(25)44-24-13-20(28(40)35-7-8-37)12-23(26(24)39)36(14-17-6-9-43-16-17)29(41)19-2-4-21(5-3-19)30(31,32)33/h2-6,9-11,13,16,23-24,26,37-39H,7-8,12,14-15H2,1H3,(H,35,40)/t23-,24+,26+/m1/s1
• InChIKey: SBPANIIVYRKTRB-USZFVNFHSA-N
• XLogP: 3.66
• TPSA: 141.70 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	730.47
LogP ≤ 5	3.66
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-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-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 6721464) is N-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-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 COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccoc2)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O.

What is the InChIKey of N-(furan-3-ylmethyl)-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 SBPANIIVYRKTRB-USZFVNFHSA-N. The full InChI is InChI=1S/C30H30F3IN2O8/c1-42-25-11-18(15-38)10-22(34)27(25)44-24-13-20(28(40)35-7-8-37)12-23(26(24)39)36(14-17-6-9-43-16-17)29(41)19-2-4-21(5-3-19)30(31,32)33/h2-6,9-11,13,16,23-24,26,37-39H,7-8,12,14-15H2,1H3,(H,35,40)/t23-,24+,26+/m1/s1.

What are the key properties of N-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-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 730.47 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-3-ylmethyl)-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 6721464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).