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

C25H22F3N5O9S — CID 145128996

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

[(3R,6R)-3,5-diacetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 145128996) has the molecular formula C25H22F3N5O9S and a molecular weight of 625.54 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-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,6R)-3,5-diacetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 145128996
• Molecular Formula: C25H22F3N5O9S
• Molecular Weight: 625.54 g/mol
• Exact Mass: 625.11
• IUPAC Name: [(3R,6R)-3,5-diacetyloxy-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(OC(C)=O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H22F3N5O9S/c1-11(34)39-10-19-23(40-12(2)35)22(32-9-18(30-31-32)14-6-16(26)21(28)17(27)7-14)24(41-13(3)36)25(42-19)43-15-4-5-29-20(8-15)33(37)38/h4-9,19,22-25H,10H2,1-3H3/t19?,22?,23-,24?,25+/m0/s1
• InChIKey: XQIGMJGUNNXDOL-MSOOMEKNSA-N
• XLogP: 3.15
• TPSA: 174.87 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,6R)-3,5-diacetyloxy-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,6R)-3,5-diacetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 145128996) is [(3R,6R)-3,5-diacetyloxy-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,6R)-3,5-diacetyloxy-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,6R)-3,5-diacetyloxy-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(OC(C)=O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.

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

The InChIKey is XQIGMJGUNNXDOL-MSOOMEKNSA-N. The full InChI is InChI=1S/C25H22F3N5O9S/c1-11(34)39-10-19-23(40-12(2)35)22(32-9-18(30-31-32)14-6-16(26)21(28)17(27)7-14)24(41-13(3)36)25(42-19)43-15-4-5-29-20(8-15)33(37)38/h4-9,19,22-25H,10H2,1-3H3/t19?,22?,23-,24?,25+/m0/s1.

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

[(3R,6R)-3,5-diacetyloxy-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 625.54 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3,5-diacetyloxy-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 145128996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).