7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide

C24H32F3NO5 — CID 53394689

About 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide

7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide (PubChem CID 53394689) has the molecular formula C24H32F3NO5 and a molecular weight of 471.52 g/mol. Its IUPAC name is 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide.

Molecular Properties

• Compound Name: 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide
• PubChem CID: 53394689
• Molecular Formula: C24H32F3NO5
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.22
• IUPAC Name: 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide
• SMILES: CNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H32F3NO5/c1-28-23(32)10-5-3-2-4-9-19-20(22(31)14-21(19)30)12-11-17(29)15-33-18-8-6-7-16(13-18)24(25,26)27/h2,4,6-8,11-13,17,19-22,29-31H,3,5,9-10,14-15H2,1H3,(H,28,32)
• InChIKey: YXFDHJVQVJMAKW-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide?

The IUPAC name of 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide (CID 53394689) is 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide.

What is the SMILES notation for 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide?

The canonical SMILES for 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide is CNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1.

What is the InChIKey of 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide?

The InChIKey is YXFDHJVQVJMAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3NO5/c1-28-23(32)10-5-3-2-4-9-19-20(22(31)14-21(19)30)12-11-17(29)15-33-18-8-6-7-16(13-18)24(25,26)27/h2,4,6-8,11-13,17,19-22,29-31H,3,5,9-10,14-15H2,1H3,(H,28,32).

What are the key properties of 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide?

7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide has a molecular weight of 471.52 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide is sourced from PubChem (CID 53394689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).