(2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C25H23F3N8O4 — CID 138516533

IUPAC(2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2n1C
InChIInChI=1S/C25H23F3N8O4/c1-11-30-16-4-3-13(7-18(16)34(11)2)35-10-29-32-25(35)24-23(39)21(22(38)19(9-37)40-24)36-8-17(31-33-36)12-5-14(26)20(28)15(27)6-12/h3-8,10,19,21-24,37-39H,9H2,1-2H3/t19-,21+,22+,23-,24-/m1/s1
InChIKeyJRSBAEWTQNKNMA-HYPCABPSSA-N
MW556.51 g/mol
LogP1.53
Rot. Bonds5

About (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516533) has the molecular formula C25H23F3N8O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516533
Molecular FormulaC25H23F3N8O4
Molecular Weight556.51 g/mol
Exact Mass556.18
IUPAC Name(2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2n1C
InChIInChI=1S/C25H23F3N8O4/c1-11-30-16-4-3-13(7-18(16)34(11)2)35-10-29-32-25(35)24-23(39)21(22(38)19(9-37)40-24)36-8-17(31-33-36)12-5-14(26)20(28)15(27)6-12/h3-8,10,19,21-24,37-39H,9H2,1-2H3/t19-,21+,22+,23-,24-/m1/s1
InChIKeyJRSBAEWTQNKNMA-HYPCABPSSA-N
XLogP1.53
TPSA149.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516533) is (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1nc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2n1C.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is JRSBAEWTQNKNMA-HYPCABPSSA-N. The full InChI is InChI=1S/C25H23F3N8O4/c1-11-30-16-4-3-13(7-18(16)34(11)2)35-10-29-32-25(35)24-23(39)21(22(38)19(9-37)40-24)36-8-17(31-33-36)12-5-14(26)20(28)15(27)6-12/h3-8,10,19,21-24,37-39H,9H2,1-2H3/t19-,21+,22+,23-,24-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 556.51 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[4-(2,3-dimethylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).