2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide

C41H74F2N2O4 — CID 123453974

About 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide

2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide (PubChem CID 123453974) has the molecular formula C41H74F2N2O4 and a molecular weight of 697.05 g/mol. Its IUPAC name is 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide
• PubChem CID: 123453974
• Molecular Formula: C41H74F2N2O4
• Molecular Weight: 697.05 g/mol
• Exact Mass: 696.56
• IUPAC Name: 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide
• SMILES: O=C(N[C@H]1CCC[C@H]1NC(=O)C(F)=CCCCCCCCCCCCCCCCO)C(F)=CCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C41H74F2N2O4/c42-36(30-25-21-17-13-9-5-1-3-7-11-15-19-23-27-34-46)40(48)44-38-32-29-33-39(38)45-41(49)37(43)31-26-22-18-14-10-6-2-4-8-12-16-20-24-28-35-47/h30-31,38-39,46-47H,1-29,32-35H2,(H,44,48)(H,45,49)/t38-,39+
• InChIKey: HKNOEIBKCGMDED-PDZRJKAFSA-N
• XLogP: 10.75
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.05
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide?

The IUPAC name of 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide (CID 123453974) is 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide.

What is the SMILES notation for 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide?

The canonical SMILES for 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide is O=C(N[C@H]1CCC[C@H]1NC(=O)C(F)=CCCCCCCCCCCCCCCCO)C(F)=CCCCCCCCCCCCCCCCO.

What is the InChIKey of 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide?

The InChIKey is HKNOEIBKCGMDED-PDZRJKAFSA-N. The full InChI is InChI=1S/C41H74F2N2O4/c42-36(30-25-21-17-13-9-5-1-3-7-11-15-19-23-27-34-46)40(48)44-38-32-29-33-39(38)45-41(49)37(43)31-26-22-18-14-10-6-2-4-8-12-16-20-24-28-35-47/h30-31,38-39,46-47H,1-29,32-35H2,(H,44,48)(H,45,49)/t38-,39+.

What are the key properties of 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide?

2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide has a molecular weight of 697.05 g/mol, XLogP of 10.75, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide is sourced from PubChem (CID 123453974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).