[1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium

C19H22F3N4O+ — CID 150675272

IUPAC[1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium
SMILESN/C(CC1(c2ccccn2)CCNCC1)=[NH+]\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)27-15-6-4-14(5-7-15)26-17(23)13-18(8-11-24-12-9-18)16-3-1-2-10-25-16/h1-7,10,24H,8-9,11-13H2,(H2,23,26)/p+1
InChIKeyJGTBVCOIULAQLV-UHFFFAOYSA-O
MW379.41 g/mol
LogP1.76
Rot. Bonds5

About [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium

[1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium (PubChem CID 150675272) has the molecular formula C19H22F3N4O+ and a molecular weight of 379.41 g/mol. Its IUPAC name is [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium.

Molecular Properties

Compound Name[1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium
PubChem CID150675272
Molecular FormulaC19H22F3N4O+
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name[1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium
SMILESN/C(CC1(c2ccccn2)CCNCC1)=[NH+]\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)27-15-6-4-14(5-7-15)26-17(23)13-18(8-11-24-12-9-18)16-3-1-2-10-25-16/h1-7,10,24H,8-9,11-13H2,(H2,23,26)/p+1
InChIKeyJGTBVCOIULAQLV-UHFFFAOYSA-O
XLogP1.76
TPSA74.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium?
The IUPAC name of [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium (CID 150675272) is [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium.
What is the SMILES notation for [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium?
The canonical SMILES for [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium is N/C(CC1(c2ccccn2)CCNCC1)=[NH+]\c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium?
The InChIKey is JGTBVCOIULAQLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F3N4O/c20-19(21,22)27-15-6-4-14(5-7-15)26-17(23)13-18(8-11-24-12-9-18)16-3-1-2-10-25-16/h1-7,10,24H,8-9,11-13H2,(H2,23,26)/p+1.
What are the key properties of [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium?
[1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium has a molecular weight of 379.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(4-pyridin-2-ylpiperidin-4-yl)ethylidene]-[4-(trifluoromethoxy)phenyl]azanium is sourced from PubChem (CID 150675272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).