(2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol

C20H17ClF6N4O4S — CID 122468090

IUPAC(2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cc(Cl)cnc2C(F)(F)F)C(O)[C@@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O
InChIInChI=1S/C20H17ClF6N4O4S/c21-8-3-13(18(28-4-8)20(25,26)27)36-19-17(34)15(16(33)12(6-32)35-19)31-5-11(29-30-31)7-1-9(22)14(24)10(23)2-7/h1-5,12,15-17,19,29-30,32-34H,6H2/t12?,15-,16-,17?,19+/m0/s1
InChIKeyMOHVNIZVDHUPQD-YYUZTVRYSA-N
MW558.89 g/mol
LogP2.39
Rot. Bonds5

About (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol

(2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol (PubChem CID 122468090) has the molecular formula C20H17ClF6N4O4S and a molecular weight of 558.89 g/mol. Its IUPAC name is (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
PubChem CID122468090
Molecular FormulaC20H17ClF6N4O4S
Molecular Weight558.89 g/mol
Exact Mass558.06
IUPAC Name(2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cc(Cl)cnc2C(F)(F)F)C(O)[C@@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O
InChIInChI=1S/C20H17ClF6N4O4S/c21-8-3-13(18(28-4-8)20(25,26)27)36-19-17(34)15(16(33)12(6-32)35-19)31-5-11(29-30-31)7-1-9(22)14(24)10(23)2-7/h1-5,12,15-17,19,29-30,32-34H,6H2/t12?,15-,16-,17?,19+/m0/s1
InChIKeyMOHVNIZVDHUPQD-YYUZTVRYSA-N
XLogP2.39
TPSA110.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.89
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol with MolForge

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Related Compounds

US10774102, Example 43
CID 122468002
US10774102, Example 100
CID 122468019
US10774102, Example 93
CID 122468020
US10774102, Example 104
CID 122468054
US10774102, Example 105
CID 122468088
US10774102, Example 50
CID 122468161
US10774102, Example 103
CID 140821061
US10889610, Example 3
CID 149042736
US11377464, Example 93
CID 149237476
US10889610, Example 9
CID 153438771
US10889610, Example 19
CID 153438781
US10889610, Example 16
CID 153438784

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol (CID 122468090) is (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cc(Cl)cnc2C(F)(F)F)C(O)[C@@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O.
What is the InChIKey of (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol?
The InChIKey is MOHVNIZVDHUPQD-YYUZTVRYSA-N. The full InChI is InChI=1S/C20H17ClF6N4O4S/c21-8-3-13(18(28-4-8)20(25,26)27)36-19-17(34)15(16(33)12(6-32)35-19)31-5-11(29-30-31)7-1-9(22)14(24)10(23)2-7/h1-5,12,15-17,19,29-30,32-34H,6H2/t12?,15-,16-,17?,19+/m0/s1.
What are the key properties of (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol?
(2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol has a molecular weight of 558.89 g/mol, XLogP of 2.39, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol is sourced from PubChem (CID 122468090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).