[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C25H22BrF4N3O5S — CID 167603645

About [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 167603645) has the molecular formula C25H22BrF4N3O5S and a molecular weight of 632.43 g/mol. Its IUPAC name is [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 167603645
• Molecular Formula: C25H22BrF4N3O5S
• Molecular Weight: 632.43 g/mol
• Exact Mass: 631.04
• IUPAC Name: [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)[C@@H](C)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H22BrF4N3O5S/c1-11-23(33-9-20(31-32-33)14-6-18(28)22(30)19(29)7-14)24(37-13(3)35)21(10-36-12(2)34)38-25(11)39-15-4-5-17(27)16(26)8-15/h4-9,11,21,23-25H,10H2,1-3H3/t11-,21?,23?,24-,25+/m0/s1
• InChIKey: KBXAAOBSFYXASZ-VXWLBQMMSA-N
• XLogP: 5.45
• TPSA: 92.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.43
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 167603645) is [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)[C@@H](C)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is KBXAAOBSFYXASZ-VXWLBQMMSA-N. The full InChI is InChI=1S/C25H22BrF4N3O5S/c1-11-23(33-9-20(31-32-33)14-6-18(28)22(30)19(29)7-14)24(37-13(3)35)21(10-36-12(2)34)38-25(11)39-15-4-5-17(27)16(26)8-15/h4-9,11,21,23-25H,10H2,1-3H3/t11-,21?,23?,24-,25+/m0/s1.

What are the key properties of [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 632.43 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 167603645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).