N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

C32H29F4IN2O7 — CID 4131289

About N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 4131289) has the molecular formula C32H29F4IN2O7 and a molecular weight of 756.49 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 4131289
• Molecular Formula: C32H29F4IN2O7
• Molecular Weight: 756.49 g/mol
• Exact Mass: 756.10
• IUPAC Name: N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccccc2F)C(=O)c2ccc(C(F)(F)F)cc2)C1O
• InChI: InChI=1S/C32H29F4IN2O7/c1-45-27-13-18(17-41)12-24(37)29(27)46-26-15-21(30(43)38-10-11-40)14-25(28(26)42)39(16-20-4-2-3-5-23(20)33)31(44)19-6-8-22(9-7-19)32(34,35)36/h2-9,12-13,15,17,25-26,28,40,42H,10-11,14,16H2,1H3,(H,38,43)
• InChIKey: DEMCNOVEIVVQNR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.49
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (CID 4131289) is N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccccc2F)C(=O)c2ccc(C(F)(F)F)cc2)C1O.

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

The InChIKey is DEMCNOVEIVVQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4IN2O7/c1-45-27-13-18(17-41)12-24(37)29(27)46-26-15-21(30(43)38-10-11-40)14-25(28(26)42)39(16-20-4-2-3-5-23(20)33)31(44)19-6-8-22(9-7-19)32(34,35)36/h2-9,12-13,15,17,25-26,28,40,42H,10-11,14,16H2,1H3,(H,38,43).

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

N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 756.49 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4131289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).