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

C23H20F3N5O7S — CID 153284659

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

[(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 153284659) has the molecular formula C23H20F3N5O7S and a molecular weight of 567.50 g/mol. Its IUPAC name is [(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 153284659
• Molecular Formula: C23H20F3N5O7S
• Molecular Weight: 567.50 g/mol
• Exact Mass: 567.10
• IUPAC Name: [(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2ccnc([N+](=O)[O-])c2)C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H20F3N5O7S/c1-11(32)36-10-19-23(37-12(2)33)18(8-21(38-19)39-14-3-4-27-20(7-14)31(34)35)30-9-17(28-29-30)13-5-15(24)22(26)16(25)6-13/h3-7,9,18-19,21,23H,8,10H2,1-2H3/t18-,19?,21-,23-/m1/s1
• InChIKey: BVSJSOFDQSCRBZ-BHAPBFLFSA-N
• XLogP: 3.61
• TPSA: 148.57 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 153284659) is [(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccnc([N+](=O)[O-])c2)C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.

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

The InChIKey is BVSJSOFDQSCRBZ-BHAPBFLFSA-N. The full InChI is InChI=1S/C23H20F3N5O7S/c1-11(32)36-10-19-23(37-12(2)33)18(8-21(38-19)39-14-3-4-27-20(7-14)31(34)35)30-9-17(28-29-30)13-5-15(24)22(26)16(25)6-13/h3-7,9,18-19,21,23H,8,10H2,1-2H3/t18-,19?,21-,23-/m1/s1.

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

[(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 567.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-3-acetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 153284659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).