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

C26H21F3N6O4 — CID 138516516

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-naphthalen-2-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-c2ccc3ccccc3c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C26H21F3N6O4/c27-17-8-15(9-18(28)21(17)29)19-10-35(33-31-19)22-23(37)20(11-36)39-25(24(22)38)26-32-30-12-34(26)16-6-5-13-3-1-2-4-14(13)7-16/h1-10,12,20,22-25,36-38H,11H2/t20-,22+,23+,24-,25-/m1/s1
InChIKeyKCXPXTJMRNTPFR-HSQNVRHTSA-N
MW538.49 g/mol
LogP2.49
Rot. Bonds5

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-naphthalen-2-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-naphthalen-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516516) has the molecular formula C26H21F3N6O4 and a molecular weight of 538.49 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-naphthalen-2-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-naphthalen-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516516
Molecular FormulaC26H21F3N6O4
Molecular Weight538.49 g/mol
Exact Mass538.16
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-naphthalen-2-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-c2ccc3ccccc3c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C26H21F3N6O4/c27-17-8-15(9-18(28)21(17)29)19-10-35(33-31-19)22-23(37)20(11-36)39-25(24(22)38)26-32-30-12-34(26)16-6-5-13-3-1-2-4-14(13)7-16/h1-10,12,20,22-25,36-38H,11H2/t20-,22+,23+,24-,25-/m1/s1
InChIKeyKCXPXTJMRNTPFR-HSQNVRHTSA-N
XLogP2.49
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-naphthalen-2-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-naphthalen-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516516) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-naphthalen-2-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-naphthalen-2-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-naphthalen-2-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-c2ccc3ccccc3c2)[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-naphthalen-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is KCXPXTJMRNTPFR-HSQNVRHTSA-N. The full InChI is InChI=1S/C26H21F3N6O4/c27-17-8-15(9-18(28)21(17)29)19-10-35(33-31-19)22-23(37)20(11-36)39-25(24(22)38)26-32-30-12-34(26)16-6-5-13-3-1-2-4-14(13)7-16/h1-10,12,20,22-25,36-38H,11H2/t20-,22+,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-naphthalen-2-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-naphthalen-2-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 538.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-naphthalen-2-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 138516516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).