5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid

C23H17Cl2F3N6O6 — CID 138516689

IUPAC5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2F3N6O6/c24-10-2-1-8(3-11(10)25)18-17(23(38)39)30-32-34(18)22-21(37)19(20(36)15(7-35)40-22)33-6-14(29-31-33)9-4-12(26)16(28)13(27)5-9/h1-6,15,19-22,35-37H,7H2,(H,38,39)/t15-,19+,20+,21-,22-/m1/s1
InChIKeyMADHUEOAQUOIAT-MPRQEMDOSA-N
MW601.33 g/mol
LogP2.48
Rot. Bonds6

About 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid

5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid (PubChem CID 138516689) has the molecular formula C23H17Cl2F3N6O6 and a molecular weight of 601.33 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid
PubChem CID138516689
Molecular FormulaC23H17Cl2F3N6O6
Molecular Weight601.33 g/mol
Exact Mass600.05
IUPAC Name5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2F3N6O6/c24-10-2-1-8(3-11(10)25)18-17(23(38)39)30-32-34(18)22-21(37)19(20(36)15(7-35)40-22)33-6-14(29-31-33)9-4-12(26)16(28)13(27)5-9/h1-6,15,19-22,35-37H,7H2,(H,38,39)/t15-,19+,20+,21-,22-/m1/s1
InChIKeyMADHUEOAQUOIAT-MPRQEMDOSA-N
XLogP2.48
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.33
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid with MolForge

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Related Compounds

US11267811, Example 2
CID 138516478
US11267811, Example 291
CID 156376795
(2R,3R,4R,6R)-6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138506001
6-[5-(3,4-Dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516862
(3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516929
(2R,3R,4R)-6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552197
5-(3,4-Dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid
CID 142552205
(2S,3R,4S,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 142552549
5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(2-hydroxyethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid
CID 156376595

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid (CID 138516689) is 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid is O=C(O)c1nnn([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid?
The InChIKey is MADHUEOAQUOIAT-MPRQEMDOSA-N. The full InChI is InChI=1S/C23H17Cl2F3N6O6/c24-10-2-1-8(3-11(10)25)18-17(23(38)39)30-32-34(18)22-21(37)19(20(36)15(7-35)40-22)33-6-14(29-31-33)9-4-12(26)16(28)13(27)5-9/h1-6,15,19-22,35-37H,7H2,(H,38,39)/t15-,19+,20+,21-,22-/m1/s1.
What are the key properties of 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid?
5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid has a molecular weight of 601.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 138516689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).