1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine

C24H34F2N4 — CID 145402545

IUPAC1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine
SMILESC=C/C(=C\C=C/C)C1CCN(C2=CCN(CCC3CC3(F)F)C=C2)CC1.C=NN=C
InChIInChI=1S/C22H30F2N2.C2H4N2/c1-3-5-6-18(4-2)19-7-15-26(16-8-19)21-10-13-25(14-11-21)12-9-20-17-22(20,23)24;1-3-4-2/h3-6,10-11,13,19-20H,2,7-9,12,14-17H2,1H3;1-2H2/b5-3-,18-6+;
InChIKeyLFIVTZWMJBXSLK-BCYNCFPZSA-N
MW416.56 g/mol
LogP5.45
Rot. Bonds8

About 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine

1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine (PubChem CID 145402545) has the molecular formula C24H34F2N4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine.

Molecular Properties

Compound Name1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine
PubChem CID145402545
Molecular FormulaC24H34F2N4
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine
SMILESC=C/C(=C\C=C/C)C1CCN(C2=CCN(CCC3CC3(F)F)C=C2)CC1.C=NN=C
InChIInChI=1S/C22H30F2N2.C2H4N2/c1-3-5-6-18(4-2)19-7-15-26(16-8-19)21-10-13-25(14-11-21)12-9-20-17-22(20,23)24;1-3-4-2/h3-6,10-11,13,19-20H,2,7-9,12,14-17H2,1H3;1-2H2/b5-3-,18-6+;
InChIKeyLFIVTZWMJBXSLK-BCYNCFPZSA-N
XLogP5.45
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine?
The IUPAC name of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine (CID 145402545) is 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine.
What is the SMILES notation for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine?
The canonical SMILES for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine is C=C/C(=C\C=C/C)C1CCN(C2=CCN(CCC3CC3(F)F)C=C2)CC1.C=NN=C.
What is the InChIKey of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine?
The InChIKey is LFIVTZWMJBXSLK-BCYNCFPZSA-N. The full InChI is InChI=1S/C22H30F2N2.C2H4N2/c1-3-5-6-18(4-2)19-7-15-26(16-8-19)21-10-13-25(14-11-21)12-9-20-17-22(20,23)24;1-3-4-2/h3-6,10-11,13,19-20H,2,7-9,12,14-17H2,1H3;1-2H2/b5-3-,18-6+;.
What are the key properties of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine?
1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine has a molecular weight of 416.56 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine is sourced from PubChem (CID 145402545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).