(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

C21H25F3N2O5 — CID 171557077

IUPAC(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
SMILESC=C/C=N\C(=C)OC[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H25F3N2O5/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/h6-10,12,14,17-19H,1,3,11H2,2,4-5H3/b25-10-/t12-,14-,17+,18+,19+/m1/s1
InChIKeyFSUBFULMKNIFGI-PIZJDJFDSA-N
MW442.43 g/mol
LogP3.90
Rot. Bonds7

About (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

(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 171557077) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is (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 Name(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 CID171557077
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name(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
SMILESC=C/C=N\C(=C)OC[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H25F3N2O5/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/h6-10,12,14,17-19H,1,3,11H2,2,4-5H3/b25-10-/t12-,14-,17+,18+,19+/m1/s1
InChIKeyFSUBFULMKNIFGI-PIZJDJFDSA-N
XLogP3.90
TPSA71.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(trifluoromethyl)prop-2-enoxy]-6-fluoropyridine
CID 135032075
2-methyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridine
CID 99842312
2-(Oxolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 168984163
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
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
1-[(3aS,4R,6S,7R,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]ethanone
CID 171556887
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

Frequently Asked Questions

What is the IUPAC name of (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 (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 171557077) is (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 (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 (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 C=C/C=N\C(=C)OC[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of (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 FSUBFULMKNIFGI-PIZJDJFDSA-N. The full InChI is InChI=1S/C21H25F3N2O5/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/h6-10,12,14,17-19H,1,3,11H2,2,4-5H3/b25-10-/t12-,14-,17+,18+,19+/m1/s1.
What are the key properties of (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?
(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 442.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 171557077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).