(9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide

C27H41F2N3O5 — CID 71481181

About (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide

(9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide (PubChem CID 71481181) has the molecular formula C27H41F2N3O5 and a molecular weight of 525.64 g/mol. Its IUPAC name is (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide.

Molecular Properties

• Compound Name: (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide
• PubChem CID: 71481181
• Molecular Formula: C27H41F2N3O5
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.30
• IUPAC Name: (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C27H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)30-22-18-19-32(26(36)31-22)25-27(28,29)24(35)21(20-33)37-25/h7-10,18-19,21,24-25,33,35H,2-6,11-17,20H2,1H3,(H,30,31,34,36)/b8-7+,10-9+/t21-,24-,25-/m1/s1
• InChIKey: TYFUNNZMJWGMFE-CQVJIDJFSA-N
• XLogP: 4.88
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide?

The IUPAC name of (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide (CID 71481181) is (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide.

What is the SMILES notation for (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide?

The canonical SMILES for (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide is CCCCCC/C=C/C=C/CCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide?

The InChIKey is TYFUNNZMJWGMFE-CQVJIDJFSA-N. The full InChI is InChI=1S/C27H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)30-22-18-19-32(26(36)31-22)25-27(28,29)24(35)21(20-33)37-25/h7-10,18-19,21,24-25,33,35H,2-6,11-17,20H2,1H3,(H,30,31,34,36)/b8-7+,10-9+/t21-,24-,25-/m1/s1.

What are the key properties of (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide?

(9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide has a molecular weight of 525.64 g/mol, XLogP of 4.88, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide is sourced from PubChem (CID 71481181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).