(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C18H20F6N2O4S — CID 118108355

IUPAC(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3cccc(C(F)(F)F)c3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C18H20F6N2O4S/c1-26(2)16-25-10-11(27)12(28)13(30-15(10)31-16)14(18(22,23)24)29-7-8-4-3-5-9(6-8)17(19,20)21/h3-6,10-15,27-28H,7H2,1-2H3/t10-,11-,12+,13+,14-,15-/m1/s1
InChIKeyPBRNNUMZKXFSMG-PEZGRIKUSA-N
MW474.42 g/mol
LogP2.63
Rot. Bonds4

About (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 118108355) has the molecular formula C18H20F6N2O4S and a molecular weight of 474.42 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-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-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID118108355
Molecular FormulaC18H20F6N2O4S
Molecular Weight474.42 g/mol
Exact Mass474.10
IUPAC Name(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3cccc(C(F)(F)F)c3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C18H20F6N2O4S/c1-26(2)16-25-10-11(27)12(28)13(30-15(10)31-16)14(18(22,23)24)29-7-8-4-3-5-9(6-8)17(19,20)21/h3-6,10-15,27-28H,7H2,1-2H3/t10-,11-,12+,13+,14-,15-/m1/s1
InChIKeyPBRNNUMZKXFSMG-PEZGRIKUSA-N
XLogP2.63
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Related Compounds

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 76683752
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6R,7S,7aR)-5-(2-fluoroethyl)-N,N,6-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine;trichloroborane
CID 159623589
4-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-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-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 118108355) is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-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-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-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-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3cccc(C(F)(F)F)c3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is PBRNNUMZKXFSMG-PEZGRIKUSA-N. The full InChI is InChI=1S/C18H20F6N2O4S/c1-26(2)16-25-10-11(27)12(28)13(30-15(10)31-16)14(18(22,23)24)29-7-8-4-3-5-9(6-8)17(19,20)21/h3-6,10-15,27-28H,7H2,1-2H3/t10-,11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 474.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 118108355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).