5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C28H32FIN2O5 — CID 4094967

About 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 4094967) has the molecular formula C28H32FIN2O5 and a molecular weight of 622.48 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 4094967
• Molecular Formula: C28H32FIN2O5
• Molecular Weight: 622.48 g/mol
• Exact Mass: 622.13
• IUPAC Name: 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CC(C)=CC(=O)N(CCc1cccc(F)c1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
• InChI: InChI=1S/C28H32FIN2O5/c1-18(2)14-26(34)32(12-10-19-6-5-7-21(29)15-19)23-16-20(28(36)31-11-13-33)17-25(27(23)35)37-24-9-4-3-8-22(24)30/h3-9,14-15,17,23,25,27,33,35H,10-13,16H2,1-2H3,(H,31,36)
• InChIKey: ALGYMKFBNSNIBD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.48
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 4094967) is 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC(C)=CC(=O)N(CCc1cccc(F)c1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.

What is the InChIKey of 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is ALGYMKFBNSNIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FIN2O5/c1-18(2)14-26(34)32(12-10-19-6-5-7-21(29)15-19)23-16-20(28(36)31-11-13-33)17-25(27(23)35)37-24-9-4-3-8-22(24)30/h3-9,14-15,17,23,25,27,33,35H,10-13,16H2,1-2H3,(H,31,36).

What are the key properties of 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 622.48 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 4094967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).