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

C12H13ClF3N3O4 — CID 171399953

IUPAC(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@@]12CO[C@@H](O1)[C@H](Nc1ncc(C(F)(F)F)c(Cl)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H13ClF3N3O4/c1-11-3-22-9(23-11)5(6(20)7(11)21)18-10-17-2-4(8(13)19-10)12(14,15)16/h2,5-7,9,20-21H,3H2,1H3,(H,17,18,19)/t5-,6-,7-,9+,11+/m1/s1
InChIKeyPPLDRNOGXIVKIE-VBGZFMGZSA-N
MW355.70 g/mol
LogP0.80
Rot. Bonds2

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

(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171399953) has the molecular formula C12H13ClF3N3O4 and a molecular weight of 355.70 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171399953
Molecular FormulaC12H13ClF3N3O4
Molecular Weight355.70 g/mol
Exact Mass355.05
IUPAC Name(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@@]12CO[C@@H](O1)[C@H](Nc1ncc(C(F)(F)F)c(Cl)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H13ClF3N3O4/c1-11-3-22-9(23-11)5(6(20)7(11)21)18-10-17-2-4(8(13)19-10)12(14,15)16/h2,5-7,9,20-21H,3H2,1H3,(H,17,18,19)/t5-,6-,7-,9+,11+/m1/s1
InChIKeyPPLDRNOGXIVKIE-VBGZFMGZSA-N
XLogP0.80
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171399953) is (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C[C@@]12CO[C@@H](O1)[C@H](Nc1ncc(C(F)(F)F)c(Cl)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is PPLDRNOGXIVKIE-VBGZFMGZSA-N. The full InChI is InChI=1S/C12H13ClF3N3O4/c1-11-3-22-9(23-11)5(6(20)7(11)21)18-10-17-2-4(8(13)19-10)12(14,15)16/h2,5-7,9,20-21H,3H2,1H3,(H,17,18,19)/t5-,6-,7-,9+,11+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 355.70 g/mol, XLogP of 0.80, 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)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171399953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).