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

C14H18F3N3O4 — CID 176953290

IUPAC(1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)[C@@]12CO[C@@H](O1)[C@H](Nc1nccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H18F3N3O4/c1-6(2)13-5-23-11(24-13)8(9(21)10(13)22)20-12-18-4-3-7(19-12)14(15,16)17/h3-4,6,8-11,21-22H,5H2,1-2H3,(H,18,19,20)/t8-,9-,10-,11+,13-/m1/s1
InChIKeyLXJVZDVFCDGZHB-ZZBQETCWSA-N
MW349.31 g/mol
LogP0.78
Rot. Bonds3

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

(1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 176953290) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID176953290
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name(1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)[C@@]12CO[C@@H](O1)[C@H](Nc1nccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H18F3N3O4/c1-6(2)13-5-23-11(24-13)8(9(21)10(13)22)20-12-18-4-3-7(19-12)14(15,16)17/h3-4,6,8-11,21-22H,5H2,1-2H3,(H,18,19,20)/t8-,9-,10-,11+,13-/m1/s1
InChIKeyLXJVZDVFCDGZHB-ZZBQETCWSA-N
XLogP0.78
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180187
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221419
(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221580
(2R,3R,4R,5R,6S)-2-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221613
(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221654
(1S,2R,3R,4R,5S)-1-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclohexyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221668
[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167221688
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221860
(1S,2R,3R,4R,5S)-1-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221918

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 176953290) is (1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CC(C)[C@@]12CO[C@@H](O1)[C@H](Nc1nccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is LXJVZDVFCDGZHB-ZZBQETCWSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-6(2)13-5-23-11(24-13)8(9(21)10(13)22)20-12-18-4-3-7(19-12)14(15,16)17/h3-4,6,8-11,21-22H,5H2,1-2H3,(H,18,19,20)/t8-,9-,10-,11+,13-/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 349.31 g/mol, XLogP of 0.78, 3 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-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 176953290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).