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

C14H17ClF3N3O4 — CID 171399978

IUPAC(1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CC[C@@H](O1)[C@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H17ClF3N3O4/c1-24-5-13-3-2-7(25-13)8(9(22)10(13)23)20-11-6(14(16,17)18)4-19-12(15)21-11/h4,7-10,22-23H,2-3,5H2,1H3,(H,19,20,21)/t7-,8+,9-,10-,13-/m1/s1
InChIKeyJQPNUHGRVMEXLH-WPSCEVPVSA-N
MW383.75 g/mol
LogP1.23
Rot. Bonds4

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

(1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171399978) has the molecular formula C14H17ClF3N3O4 and a molecular weight of 383.75 g/mol. Its IUPAC name is (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171399978
Molecular FormulaC14H17ClF3N3O4
Molecular Weight383.75 g/mol
Exact Mass383.09
IUPAC Name(1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CC[C@@H](O1)[C@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H17ClF3N3O4/c1-24-5-13-3-2-7(25-13)8(9(22)10(13)23)20-11-6(14(16,17)18)4-19-12(15)21-11/h4,7-10,22-23H,2-3,5H2,1H3,(H,19,20,21)/t7-,8+,9-,10-,13-/m1/s1
InChIKeyJQPNUHGRVMEXLH-WPSCEVPVSA-N
XLogP1.23
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol (CID 171399978) is (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol is COC[C@@]12CC[C@@H](O1)[C@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is JQPNUHGRVMEXLH-WPSCEVPVSA-N. The full InChI is InChI=1S/C14H17ClF3N3O4/c1-24-5-13-3-2-7(25-13)8(9(22)10(13)23)20-11-6(14(16,17)18)4-19-12(15)21-11/h4,7-10,22-23H,2-3,5H2,1H3,(H,19,20,21)/t7-,8+,9-,10-,13-/m1/s1.
What are the key properties of (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol?
(1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 383.75 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,5R)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171399978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).