(1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C12H14F3N3O4 — CID 171399965

IUPAC(1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@@]12CO[C@@H](O1)[C@H](Nc1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H14F3N3O4/c1-11-4-21-9(22-11)6(7(19)8(11)20)17-5-2-3-16-10(18-5)12(13,14)15/h2-3,6-9,19-20H,4H2,1H3,(H,16,17,18)/t6-,7-,8-,9+,11+/m1/s1
InChIKeyZZAPRSUVGHQTRG-CDDJKKQXSA-N
MW321.26 g/mol
LogP0.14
Rot. Bonds2

About (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171399965) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171399965
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name(1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@@]12CO[C@@H](O1)[C@H](Nc1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H14F3N3O4/c1-11-4-21-9(22-11)6(7(19)8(11)20)17-5-2-3-16-10(18-5)12(13,14)15/h2-3,6-9,19-20H,4H2,1H3,(H,16,17,18)/t6-,7-,8-,9+,11+/m1/s1
InChIKeyZZAPRSUVGHQTRG-CDDJKKQXSA-N
XLogP0.14
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171399965) is (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C[C@@]12CO[C@@H](O1)[C@H](Nc1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is ZZAPRSUVGHQTRG-CDDJKKQXSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-11-4-21-9(22-11)6(7(19)8(11)20)17-5-2-3-16-10(18-5)12(13,14)15/h2-3,6-9,19-20H,4H2,1H3,(H,16,17,18)/t6-,7-,8-,9+,11+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 321.26 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171399965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).