(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine

C18H19F3N6O3 — CID 134389241

IUPAC(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCOc1cc(CO/N=C(\C)c2ccc(OCC3=NNNN3)nc2)ccc1C(F)(F)F
InChIInChI=1S/C18H19F3N6O3/c1-11(13-4-6-17(22-8-13)29-10-16-23-26-27-24-16)25-30-9-12-3-5-14(18(19,20)21)15(7-12)28-2/h3-8,26-27H,9-10H2,1-2H3,(H,23,24)/b25-11+
InChIKeyZHQVJUJKSPBFSU-OPEKNORGSA-N
MW424.38 g/mol
LogP2.35
Rot. Bonds8

About (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine

(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 134389241) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID134389241
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC Name(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCOc1cc(CO/N=C(\C)c2ccc(OCC3=NNNN3)nc2)ccc1C(F)(F)F
InChIInChI=1S/C18H19F3N6O3/c1-11(13-4-6-17(22-8-13)29-10-16-23-26-27-24-16)25-30-9-12-3-5-14(18(19,20)21)15(7-12)28-2/h3-8,26-27H,9-10H2,1-2H3,(H,23,24)/b25-11+
InChIKeyZHQVJUJKSPBFSU-OPEKNORGSA-N
XLogP2.35
TPSA101.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 134389241) is (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine is COc1cc(CO/N=C(\C)c2ccc(OCC3=NNNN3)nc2)ccc1C(F)(F)F.
What is the InChIKey of (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is ZHQVJUJKSPBFSU-OPEKNORGSA-N. The full InChI is InChI=1S/C18H19F3N6O3/c1-11(13-4-6-17(22-8-13)29-10-16-23-26-27-24-16)25-30-9-12-3-5-14(18(19,20)21)15(7-12)28-2/h3-8,26-27H,9-10H2,1-2H3,(H,23,24)/b25-11+.
What are the key properties of (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine?
(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 424.38 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 134389241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).