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

C20H15Cl2F4N3O4S — CID 122468094

IUPAC(2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H15Cl2F4N3O4S/c21-8-3-10(23)15(4-9(8)22)34-20-19(32)17(18(31)14(6-30)33-20)29-5-13(27-28-29)7-1-11(24)16(26)12(25)2-7/h1-5,14,17-20,30-32H,6H2/t14?,17-,18-,19?,20+/m0/s1
InChIKeyNBCHHWOWCJDVBP-MKZLOUGKSA-N
MW540.32 g/mol
LogP3.58
Rot. Bonds5

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

(2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468094) has the molecular formula C20H15Cl2F4N3O4S and a molecular weight of 540.32 g/mol. Its IUPAC name is (2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468094
Molecular FormulaC20H15Cl2F4N3O4S
Molecular Weight540.32 g/mol
Exact Mass539.01
IUPAC Name(2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H15Cl2F4N3O4S/c21-8-3-10(23)15(4-9(8)22)34-20-19(32)17(18(31)14(6-30)33-20)29-5-13(27-28-29)7-1-11(24)16(26)12(25)2-7/h1-5,14,17-20,30-32H,6H2/t14?,17-,18-,19?,20+/m0/s1
InChIKeyNBCHHWOWCJDVBP-MKZLOUGKSA-N
XLogP3.58
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.32
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443390
(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid
CID 138544717
2-chloro-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122443352
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797808
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CID 137645144
US10774102, Example 28
CID 122467992
US10774102, Example 29
CID 122467993
US10774102, Example 27
CID 122467994
US10774102, Example 47
CID 122467996
US10774102, Example 37
CID 122468000
US10774102, Example 43
CID 122468002

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468094) is (2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)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-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)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-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is NBCHHWOWCJDVBP-MKZLOUGKSA-N. The full InChI is InChI=1S/C20H15Cl2F4N3O4S/c21-8-3-10(23)15(4-9(8)22)34-20-19(32)17(18(31)14(6-30)33-20)29-5-13(27-28-29)7-1-11(24)16(26)12(25)2-7/h1-5,14,17-20,30-32H,6H2/t14?,17-,18-,19?,20+/m0/s1.
What are the key properties of (2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 540.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(4,5-dichloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).