4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

C27H25F3N4O3S — CID 154082144

About 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile (PubChem CID 154082144) has the molecular formula C27H25F3N4O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile
• PubChem CID: 154082144
• Molecular Formula: C27H25F3N4O3S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.16
• IUPAC Name: 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile
• SMILES: C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
• InChI: InChI=1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-11-21(28)8-9-24(23)29)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-25(20)30/h2-11,16-18,22,26,35H,13-15H2,1H3/t18-,22?,26?,27-/m1/s1
• InChIKey: BNDFBQBWJJQQKT-CXPLVSQOSA-N
• XLogP: 4.59
• TPSA: 93.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile (CID 154082144) is 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile is C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F.

What is the InChIKey of 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile?

The InChIKey is BNDFBQBWJJQQKT-CXPLVSQOSA-N. The full InChI is InChI=1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-11-21(28)8-9-24(23)29)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-25(20)30/h2-11,16-18,22,26,35H,13-15H2,1H3/t18-,22?,26?,27-/m1/s1.

What are the key properties of 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile?

4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile has a molecular weight of 542.58 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile is sourced from PubChem (CID 154082144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).