(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C19H22F3N3O5 — CID 171557598

IUPAC(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=C/C=N\C(=C/C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C19H22F3N3O5/c1-3-8-23-13(4-2)28-9-18-10-29-17(30-18)14(15(26)16(18)27)25-12-7-5-6-11(24-12)19(20,21)22/h3-8,14-17,26-27H,1,9-10H2,2H3,(H,24,25)/b13-4+,23-8-/t14-,15-,16-,17+,18+/m1/s1
InChIKeyMTBXORQCZOVVOL-OOPNKLLQSA-N
MW429.40 g/mol
LogP1.86
Rot. Bonds7

About (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171557598) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171557598
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=C/C=N\C(=C/C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C19H22F3N3O5/c1-3-8-23-13(4-2)28-9-18-10-29-17(30-18)14(15(26)16(18)27)25-12-7-5-6-11(24-12)19(20,21)22/h3-8,14-17,26-27H,1,9-10H2,2H3,(H,24,25)/b13-4+,23-8-/t14-,15-,16-,17+,18+/m1/s1
InChIKeyMTBXORQCZOVVOL-OOPNKLLQSA-N
XLogP1.86
TPSA105.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(2R,3R,4R,5R,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 156818522
(2R,3R,4R,5R,6R)-5-[(3,5-difluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180162
(2R,3R,4R,5R,6S)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 167408457
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408673
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
(2R,3R,4R,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 166975434
(1S,2R,3R,4R,5S)-1-[4-[3-(2-cyclobutylethyl)cyclopentyl]cyclohexyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221426
(1S,2R,3R,4R,5S)-1-[3-[[4-(cyclobutylmethyl)phenyl]methyl]cyclopentyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221483
(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221670
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 167221674
(1S,2R,3R,4R,5S)-4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221780
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221786

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171557598) is (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C=C/C=N\C(=C/C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is MTBXORQCZOVVOL-OOPNKLLQSA-N. The full InChI is InChI=1S/C19H22F3N3O5/c1-3-8-23-13(4-2)28-9-18-10-29-17(30-18)14(15(26)16(18)27)25-12-7-5-6-11(24-12)19(20,21)22/h3-8,14-17,26-27H,1,9-10H2,2H3,(H,24,25)/b13-4+,23-8-/t14-,15-,16-,17+,18+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 429.40 g/mol, XLogP of 1.86, 7 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)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171557598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).