(2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol

C28H28F5N3O3S — CID 139707230

About (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol (PubChem CID 139707230) has the molecular formula C28H28F5N3O3S and a molecular weight of 581.61 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
• PubChem CID: 139707230
• Molecular Formula: C28H28F5N3O3S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.18
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
• SMILES: C/C(=C\C=C\c1ccc(C(F)(F)F)cc1)C1OCC(S[C@H](C)[C@](O)(Cn2ccnn2)c2ccc(F)cc2F)CO1
• InChI: InChI=1S/C28H28F5N3O3S/c1-18(4-3-5-20-6-8-21(9-7-20)28(31,32)33)26-38-15-23(16-39-26)40-19(2)27(37,17-36-13-12-34-35-36)24-11-10-22(29)14-25(24)30/h3-14,19,23,26,37H,15-17H2,1-2H3/b5-3+,18-4+/t19-,23?,26?,27-/m1/s1
• InChIKey: KUNOMDQHDJNEOP-DRCITGQISA-N
• XLogP: 5.99
• TPSA: 69.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol (CID 139707230) is (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol.

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

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol is C/C(=C\C=C\c1ccc(C(F)(F)F)cc1)C1OCC(S[C@H](C)[C@](O)(Cn2ccnn2)c2ccc(F)cc2F)CO1.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?

The InChIKey is KUNOMDQHDJNEOP-DRCITGQISA-N. The full InChI is InChI=1S/C28H28F5N3O3S/c1-18(4-3-5-20-6-8-21(9-7-20)28(31,32)33)26-38-15-23(16-39-26)40-19(2)27(37,17-36-13-12-34-35-36)24-11-10-22(29)14-25(24)30/h3-14,19,23,26,37H,15-17H2,1-2H3/b5-3+,18-4+/t19-,23?,26?,27-/m1/s1.

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

(2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol has a molecular weight of 581.61 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 139707230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).