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

C25H23F3N8O4 — CID 138516946

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncn(C)c3c2)n1
InChIInChI=1S/C25H23F3N8O4/c1-11-30-25(36(32-11)13-3-4-16-18(7-13)34(2)10-29-16)24-23(39)21(22(38)19(9-37)40-24)35-8-17(31-33-35)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
InChIKeyKMSQEUIRGSSIEP-HYPCABPSSA-N
MW556.51 g/mol
LogP1.53
Rot. Bonds5

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

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516946) has the molecular formula C25H23F3N8O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516946
Molecular FormulaC25H23F3N8O4
Molecular Weight556.51 g/mol
Exact Mass556.18
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncn(C)c3c2)n1
InChIInChI=1S/C25H23F3N8O4/c1-11-30-25(36(32-11)13-3-4-16-18(7-13)34(2)10-29-16)24-23(39)21(22(38)19(9-37)40-24)35-8-17(31-33-35)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
InChIKeyKMSQEUIRGSSIEP-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 (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

US11267811, Example 45
CID 138516432
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example 60
CID 138516510
Adenosine, N-methyl-2-[4-(phenylmethyl)-1H-1,2,3-triazol-1-yl]-
CID 16094550
N-Methyl-2-(4-phenyl-1H-1,2,3-triazol-1-yl)adenosine
CID 16094564
(2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155549597
(2S,3R,4R,5R,6R)-2-[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 168279129
US11267811, Example A74
CID 138505791
US11267811, Example 27
CID 138516428
US11267811, Example 161
CID 138516463
US11267811, Example 36
CID 138516466

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516946) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncn(C)c3c2)n1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is KMSQEUIRGSSIEP-HYPCABPSSA-N. The full InChI is InChI=1S/C25H23F3N8O4/c1-11-30-25(36(32-11)13-3-4-16-18(7-13)34(2)10-29-16)24-23(39)21(22(38)19(9-37)40-24)35-8-17(31-33-35)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 (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-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 (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-2-(3-methylbenzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).