(E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine

C22H26F3N3O2 — CID 11820895

IUPAC(E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine
SMILESCCO/N=C/c1ccc(OCCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1
InChIInChI=1S/C22H26F3N3O2/c1-2-30-27-16-18-3-5-20(6-4-18)29-14-10-17-8-12-28(13-9-17)21-15-19(7-11-26-21)22(23,24)25/h3-7,11,15-17H,2,8-10,12-14H2,1H3/b27-16+
InChIKeyMCNUHXSUVLRYOM-JVWAILMASA-N
MW421.46 g/mol
LogP5.16
Rot. Bonds8

About (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine

(E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine (PubChem CID 11820895) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine
PubChem CID11820895
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine
SMILESCCO/N=C/c1ccc(OCCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1
InChIInChI=1S/C22H26F3N3O2/c1-2-30-27-16-18-3-5-20(6-4-18)29-14-10-17-8-12-28(13-9-17)21-15-19(7-11-26-21)22(23,24)25/h3-7,11,15-17H,2,8-10,12-14H2,1H3/b27-16+
InChIKeyMCNUHXSUVLRYOM-JVWAILMASA-N
XLogP5.16
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine (CID 11820895) is (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine is CCO/N=C/c1ccc(OCCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1.
What is the InChIKey of (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine?
The InChIKey is MCNUHXSUVLRYOM-JVWAILMASA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-2-30-27-16-18-3-5-20(6-4-18)29-14-10-17-8-12-28(13-9-17)21-15-19(7-11-26-21)22(23,24)25/h3-7,11,15-17H,2,8-10,12-14H2,1H3/b27-16+.
What are the key properties of (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine?
(E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine has a molecular weight of 421.46 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethoxy]phenyl]methanimine is sourced from PubChem (CID 11820895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).