lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine

C21H23F3LiN2O5- — CID 171557076

IUPAClithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine
SMILES[H]/[C-]=C(/N=C\C=[C-]\[H])OC[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1.[Li+]
InChIInChI=1S/C21H23F3N2O5.Li/c1-6-10-25-13(3)27-11-14-18(19-17(12(2)28-14)30-20(4,5)31-19)29-16-9-7-8-15(26-16)21(22,23)24;/h1,3,6-10,12,14,17-19H,11H2,2,4-5H3;/q-2;+1/b25-10-;/t12-,14-,17+,18+,19+;/m1./s1
InChIKeyJDFVJZGLSKVULG-NHRUVRTASA-N
MW447.36 g/mol
LogP0.51
Rot. Bonds7

About lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine

lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine (PubChem CID 171557076) has the molecular formula C21H23F3LiN2O5- and a molecular weight of 447.36 g/mol. Its IUPAC name is lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine.

Molecular Properties

Compound Namelithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine
PubChem CID171557076
Molecular FormulaC21H23F3LiN2O5-
Molecular Weight447.36 g/mol
Exact Mass447.17
IUPAC Namelithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine
SMILES[H]/[C-]=C(/N=C\C=[C-]\[H])OC[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1.[Li+]
InChIInChI=1S/C21H23F3N2O5.Li/c1-6-10-25-13(3)27-11-14-18(19-17(12(2)28-14)30-20(4,5)31-19)29-16-9-7-8-15(26-16)21(22,23)24;/h1,3,6-10,12,14,17-19H,11H2,2,4-5H3;/q-2;+1/b25-10-;/t12-,14-,17+,18+,19+;/m1./s1
InChIKeyJDFVJZGLSKVULG-NHRUVRTASA-N
XLogP0.51
TPSA71.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine with MolForge

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Related Compounds

2-[[(3aS,4R,6R,7S,7aR)-6-ethynyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556585
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556623
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171556666
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556897
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171556900
(2R,3R,4S,5R,6R)-6-(3-hydroxypropyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557020
(2R,3R,4S,5R,6R)-2,6-dimethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557033
2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171557211
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile
CID 171557252
2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine
CID 171557257

Frequently Asked Questions

What is the IUPAC name of lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine?
The IUPAC name of lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine (CID 171557076) is lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine.
What is the SMILES notation for lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine?
The canonical SMILES for lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine is [H]/[C-]=C(/N=C\C=[C-]\[H])OC[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1.[Li+].
What is the InChIKey of lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine?
The InChIKey is JDFVJZGLSKVULG-NHRUVRTASA-N. The full InChI is InChI=1S/C21H23F3N2O5.Li/c1-6-10-25-13(3)27-11-14-18(19-17(12(2)28-14)30-20(4,5)31-19)29-16-9-7-8-15(26-16)21(22,23)24;/h1,3,6-10,12,14,17-19H,11H2,2,4-5H3;/q-2;+1/b25-10-;/t12-,14-,17+,18+,19+;/m1./s1.
What are the key properties of lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine?
lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine has a molecular weight of 447.36 g/mol, XLogP of 0.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine is sourced from PubChem (CID 171557076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).