(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C18H23F3N2O5S — CID 76683554

IUPAC(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@](O)(CCc3ccc(OC)cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C18H23F3N2O5S/c1-22-16-23-11-12(24)13(25)14(28-15(11)29-16)17(26,18(19,20)21)8-7-9-3-5-10(27-2)6-4-9/h3-6,11-15,24-26H,7-8H2,1-2H3,(H,22,23)/t11-,12-,13+,14+,15-,17-/m1/s1
InChIKeyXZDTVNRWMXSOOG-DFGCRIRUSA-N
MW436.45 g/mol
LogP1.06
Rot. Bonds5

About (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 76683554) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID76683554
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@](O)(CCc3ccc(OC)cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C18H23F3N2O5S/c1-22-16-23-11-12(24)13(25)14(28-15(11)29-16)17(26,18(19,20)21)8-7-9-3-5-10(27-2)6-4-9/h3-6,11-15,24-26H,7-8H2,1-2H3,(H,22,23)/t11-,12-,13+,14+,15-,17-/m1/s1
InChIKeyXZDTVNRWMXSOOG-DFGCRIRUSA-N
XLogP1.06
TPSA103.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 76683554) is (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@](O)(CCc3ccc(OC)cc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XZDTVNRWMXSOOG-DFGCRIRUSA-N. The full InChI is InChI=1S/C18H23F3N2O5S/c1-22-16-23-11-12(24)13(25)14(28-15(11)29-16)17(26,18(19,20)21)8-7-9-3-5-10(27-2)6-4-9/h3-6,11-15,24-26H,7-8H2,1-2H3,(H,22,23)/t11-,12-,13+,14+,15-,17-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 436.45 g/mol, XLogP of 1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 76683554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).