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

C25H20F3N7O4 — CID 138516975

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2-c2cnc3ccccc3c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C25H20F3N7O4/c26-15-6-13(7-16(27)20(15)28)18-9-35(33-31-18)21-22(37)19(10-36)39-24(23(21)38)25-32-30-11-34(25)14-5-12-3-1-2-4-17(12)29-8-14/h1-9,11,19,21-24,36-38H,10H2/t19-,21+,22+,23-,24-/m1/s1
InChIKeyHOJODZQVFSMJTN-HYPCABPSSA-N
MW539.47 g/mol
LogP1.89
Rot. Bonds5

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-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-(4-quinolin-3-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516975) has the molecular formula C25H20F3N7O4 and a molecular weight of 539.47 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-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-(4-quinolin-3-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516975
Molecular FormulaC25H20F3N7O4
Molecular Weight539.47 g/mol
Exact Mass539.15
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2-c2cnc3ccccc3c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C25H20F3N7O4/c26-15-6-13(7-16(27)20(15)28)18-9-35(33-31-18)21-22(37)19(10-36)39-24(23(21)38)25-32-30-11-34(25)14-5-12-3-1-2-4-17(12)29-8-14/h1-9,11,19,21-24,36-38H,10H2/t19-,21+,22+,23-,24-/m1/s1
InChIKeyHOJODZQVFSMJTN-HYPCABPSSA-N
XLogP1.89
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-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-(4-quinolin-3-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516975) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-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-(4-quinolin-3-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-(4-quinolin-3-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2nncn2-c2cnc3ccccc3c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is HOJODZQVFSMJTN-HYPCABPSSA-N. The full InChI is InChI=1S/C25H20F3N7O4/c26-15-6-13(7-16(27)20(15)28)18-9-35(33-31-18)21-22(37)19(10-36)39-24(23(21)38)25-32-30-11-34(25)14-5-12-3-1-2-4-17(12)29-8-14/h1-9,11,19,21-24,36-38H,10H2/t19-,21+,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-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-(4-quinolin-3-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 539.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-quinolin-3-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 138516975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).