(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid

C15H16F3N3O6 — CID 167050001

IUPAC(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O
InChIInChI=1S/C15H16F3N3O6/c16-6-1-5(2-7(17)10(6)18)8-3-21(20-19-8)11-12(23)9(4-22)27-14(13(11)24)15(25)26/h1-3,9,11-14,19-20,22-24H,4H2,(H,25,26)/t9-,11+,12+,13-,14-/m1/s1
InChIKeyUWVJWZCIMXWWTB-FYGCWZCISA-N
MW391.30 g/mol
LogP-1.34
Rot. Bonds4

About (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid

(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid (PubChem CID 167050001) has the molecular formula C15H16F3N3O6 and a molecular weight of 391.30 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid
PubChem CID167050001
Molecular FormulaC15H16F3N3O6
Molecular Weight391.30 g/mol
Exact Mass391.10
IUPAC Name(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O
InChIInChI=1S/C15H16F3N3O6/c16-6-1-5(2-7(17)10(6)18)8-3-21(20-19-8)11-12(23)9(4-22)27-14(13(11)24)15(25)26/h1-3,9,11-14,19-20,22-24H,4H2,(H,25,26)/t9-,11+,12+,13-,14-/m1/s1
InChIKeyUWVJWZCIMXWWTB-FYGCWZCISA-N
XLogP-1.34
TPSA134.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid (CID 167050001) is (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid is O=C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid?
The InChIKey is UWVJWZCIMXWWTB-FYGCWZCISA-N. The full InChI is InChI=1S/C15H16F3N3O6/c16-6-1-5(2-7(17)10(6)18)8-3-21(20-19-8)11-12(23)9(4-22)27-14(13(11)24)15(25)26/h1-3,9,11-14,19-20,22-24H,4H2,(H,25,26)/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid?
(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid has a molecular weight of 391.30 g/mol, XLogP of -1.34, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 167050001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).