(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C27H26F6N3O3P — CID 16683932

About (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 16683932) has the molecular formula C27H26F6N3O3P and a molecular weight of 585.49 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 16683932
• Molecular Formula: C27H26F6N3O3P
• Molecular Weight: 585.49 g/mol
• Exact Mass: 585.16
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@@H](PC1COC(/C=C/C=C/c2ccc(C(F)(F)F)cc2F)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C27H26F6N3O3P/c1-17(26(37,14-36-16-34-15-35-36)22-9-8-20(28)11-24(22)30)40-21-12-38-25(39-13-21)5-3-2-4-18-6-7-19(10-23(18)29)27(31,32)33/h2-11,15-17,21,25,37,40H,12-14H2,1H3/b4-2+,5-3+/t17-,21?,25?,26-/m1/s1
• InChIKey: SYJNQQPYTFYTDG-LTWXUGGQSA-N
• XLogP: 5.68
• TPSA: 69.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 16683932) is (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](PC1COC(/C=C/C=C/c2ccc(C(F)(F)F)cc2F)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is SYJNQQPYTFYTDG-LTWXUGGQSA-N. The full InChI is InChI=1S/C27H26F6N3O3P/c1-17(26(37,14-36-16-34-15-35-36)22-9-8-20(28)11-24(22)30)40-21-12-38-25(39-13-21)5-3-2-4-18-6-7-19(10-23(18)29)27(31,32)33/h2-11,15-17,21,25,37,40H,12-14H2,1H3/b4-2+,5-3+/t17-,21?,25?,26-/m1/s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 585.49 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 16683932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).