(1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol

C18H23F2N3O4 — CID 131998085

IUPAC(1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol
SMILESC[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C)(F)C(F)[C@@H]1n1cc(-c2ccccc2)nn1
InChIInChI=1S/C18H23F2N3O4/c1-10-14(23-8-12(21-22-23)11-6-4-3-5-7-11)17(19)18(2,20)27-16(10)15(26)13(25)9-24/h3-8,10,13-17,24-26H,9H2,1-2H3/t10-,13-,14-,15-,16-,17?,18?/m1/s1
InChIKeyGSPSCZNELVTZAU-FARLAABDSA-N
MW383.40 g/mol
LogP1.26
Rot. Bonds5

About (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol

(1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol (PubChem CID 131998085) has the molecular formula C18H23F2N3O4 and a molecular weight of 383.40 g/mol. Its IUPAC name is (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol
PubChem CID131998085
Molecular FormulaC18H23F2N3O4
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Name(1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol
SMILESC[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C)(F)C(F)[C@@H]1n1cc(-c2ccccc2)nn1
InChIInChI=1S/C18H23F2N3O4/c1-10-14(23-8-12(21-22-23)11-6-4-3-5-7-11)17(19)18(2,20)27-16(10)15(26)13(25)9-24/h3-8,10,13-17,24-26H,9H2,1-2H3/t10-,13-,14-,15-,16-,17?,18?/m1/s1
InChIKeyGSPSCZNELVTZAU-FARLAABDSA-N
XLogP1.26
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol?
The IUPAC name of (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol (CID 131998085) is (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol.
What is the SMILES notation for (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol?
The canonical SMILES for (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol is C[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C)(F)C(F)[C@@H]1n1cc(-c2ccccc2)nn1.
What is the InChIKey of (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol?
The InChIKey is GSPSCZNELVTZAU-FARLAABDSA-N. The full InChI is InChI=1S/C18H23F2N3O4/c1-10-14(23-8-12(21-22-23)11-6-4-3-5-7-11)17(19)18(2,20)27-16(10)15(26)13(25)9-24/h3-8,10,13-17,24-26H,9H2,1-2H3/t10-,13-,14-,15-,16-,17?,18?/m1/s1.
What are the key properties of (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol?
(1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol has a molecular weight of 383.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(2R,3R,4R)-5,6-difluoro-3,6-dimethyl-4-(4-phenyltriazol-1-yl)oxan-2-yl]propane-1,2,3-triol is sourced from PubChem (CID 131998085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).