2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone

C27H27Cl2F3N4O6S — CID 138555110

IUPAC2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1)N1CCC[C@@H](O)C1
InChIInChI=1S/C27H27Cl2F3N4O6S/c28-16-4-3-15(8-17(16)29)43-27-26(41-12-22(39)35-5-1-2-14(38)9-35)24(25(40)21(11-37)42-27)36-10-20(33-34-36)13-6-18(30)23(32)19(31)7-13/h3-4,6-8,10,14,21,24-27,37-38,40H,1-2,5,9,11-12H2/t14-,21-,24+,25+,26-,27-/m1/s1
InChIKeyKLTXTFFCOVHMNV-SVTDMKHOSA-N
MW663.50 g/mol
LogP3.45
Rot. Bonds8

About 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone

2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 138555110) has the molecular formula C27H27Cl2F3N4O6S and a molecular weight of 663.50 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
PubChem CID138555110
Molecular FormulaC27H27Cl2F3N4O6S
Molecular Weight663.50 g/mol
Exact Mass662.10
IUPAC Name2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1)N1CCC[C@@H](O)C1
InChIInChI=1S/C27H27Cl2F3N4O6S/c28-16-4-3-15(8-17(16)29)43-27-26(41-12-22(39)35-5-1-2-14(38)9-35)24(25(40)21(11-37)42-27)36-10-20(33-34-36)13-6-18(30)23(32)19(31)7-13/h3-4,6-8,10,14,21,24-27,37-38,40H,1-2,5,9,11-12H2/t14-,21-,24+,25+,26-,27-/m1/s1
InChIKeyKLTXTFFCOVHMNV-SVTDMKHOSA-N
XLogP3.45
TPSA130.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.50
LogP ≤ 53.45
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 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone (CID 138555110) is 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone is O=C(CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1)N1CCC[C@@H](O)C1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The InChIKey is KLTXTFFCOVHMNV-SVTDMKHOSA-N. The full InChI is InChI=1S/C27H27Cl2F3N4O6S/c28-16-4-3-15(8-17(16)29)43-27-26(41-12-22(39)35-5-1-2-14(38)9-35)24(25(40)21(11-37)42-27)36-10-20(33-34-36)13-6-18(30)23(32)19(31)7-13/h3-4,6-8,10,14,21,24-27,37-38,40H,1-2,5,9,11-12H2/t14-,21-,24+,25+,26-,27-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 663.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxy-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 138555110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).