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

C13H15ClF3N3O5 — CID 171399971

IUPAC(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1ncc(C(F)(F)F)c(Cl)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H15ClF3N3O5/c1-23-3-12-4-24-10(25-12)6(7(21)8(12)22)19-11-18-2-5(9(14)20-11)13(15,16)17/h2,6-8,10,21-22H,3-4H2,1H3,(H,18,19,20)/t6-,7-,8-,10+,12+/m1/s1
InChIKeySWNWDMFWGCRPES-OVQSLTOSSA-N
MW385.73 g/mol
LogP0.42
Rot. Bonds4

About (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171399971) has the molecular formula C13H15ClF3N3O5 and a molecular weight of 385.73 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171399971
Molecular FormulaC13H15ClF3N3O5
Molecular Weight385.73 g/mol
Exact Mass385.07
IUPAC Name(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1ncc(C(F)(F)F)c(Cl)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H15ClF3N3O5/c1-23-3-12-4-24-10(25-12)6(7(21)8(12)22)19-11-18-2-5(9(14)20-11)13(15,16)17/h2,6-8,10,21-22H,3-4H2,1H3,(H,18,19,20)/t6-,7-,8-,10+,12+/m1/s1
InChIKeySWNWDMFWGCRPES-OVQSLTOSSA-N
XLogP0.42
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.73
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171399971) is (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COC[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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is SWNWDMFWGCRPES-OVQSLTOSSA-N. The full InChI is InChI=1S/C13H15ClF3N3O5/c1-23-3-12-4-24-10(25-12)6(7(21)8(12)22)19-11-18-2-5(9(14)20-11)13(15,16)17/h2,6-8,10,21-22H,3-4H2,1H3,(H,18,19,20)/t6-,7-,8-,10+,12+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 385.73 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171399971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).