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

C21H19F4N3O5S — CID 122468144

IUPAC(2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cccc(OCF)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C21H19F4N3O5S/c22-9-32-11-2-1-3-12(6-11)34-21-20(31)18(19(30)16(8-29)33-21)28-7-15(26-27-28)10-4-13(23)17(25)14(24)5-10/h1-7,16,18-21,29-31H,8-9H2/t16?,18-,19-,20?,21+/m0/s1
InChIKeySPFNOOLJHLMUCP-BVPMPBNFSA-N
MW501.46 g/mol
LogP2.44
Rot. Bonds7

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

(2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468144) has the molecular formula C21H19F4N3O5S and a molecular weight of 501.46 g/mol. Its IUPAC name is (2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468144
Molecular FormulaC21H19F4N3O5S
Molecular Weight501.46 g/mol
Exact Mass501.10
IUPAC Name(2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cccc(OCF)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C21H19F4N3O5S/c22-9-32-11-2-1-3-12(6-11)34-21-20(31)18(19(30)16(8-29)33-21)28-7-15(26-27-28)10-4-13(23)17(25)14(24)5-10/h1-7,16,18-21,29-31H,8-9H2/t16?,18-,19-,20?,21+/m0/s1
InChIKeySPFNOOLJHLMUCP-BVPMPBNFSA-N
XLogP2.44
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468144) is (2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cccc(OCF)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is SPFNOOLJHLMUCP-BVPMPBNFSA-N. The full InChI is InChI=1S/C21H19F4N3O5S/c22-9-32-11-2-1-3-12(6-11)34-21-20(31)18(19(30)16(8-29)33-21)28-7-15(26-27-28)10-4-13(23)17(25)14(24)5-10/h1-7,16,18-21,29-31H,8-9H2/t16?,18-,19-,20?,21+/m0/s1.
What are the key properties of (2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 501.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).