1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine

C27H38FN3 — CID 138457625

About 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine

1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine (PubChem CID 138457625) has the molecular formula C27H38FN3 and a molecular weight of 423.62 g/mol. Its IUPAC name is 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine.

Molecular Properties

• Compound Name: 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine
• PubChem CID: 138457625
• Molecular Formula: C27H38FN3
• Molecular Weight: 423.62 g/mol
• Exact Mass: 423.30
• IUPAC Name: 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine
• SMILES: C=C(c1cc(C)ccc1F)C1CCN(/C(=N/C2=C(C)CCN(C(=C)C)C2)C(C)C)CC1
• InChI: InChI=1S/C27H38FN3/c1-18(2)27(29-26-17-31(19(3)4)13-10-21(26)6)30-14-11-23(12-15-30)22(7)24-16-20(5)8-9-25(24)28/h8-9,16,18,23H,3,7,10-15,17H2,1-2,4-6H3/b29-27+
• InChIKey: GBUZGPLBPHAEAY-ORIPQNMZSA-N
• XLogP: 6.43
• TPSA: 18.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine?

The IUPAC name of 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine (CID 138457625) is 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine.

What is the SMILES notation for 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine?

The canonical SMILES for 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine is C=C(c1cc(C)ccc1F)C1CCN(/C(=N/C2=C(C)CCN(C(=C)C)C2)C(C)C)CC1.

What is the InChIKey of 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine?

The InChIKey is GBUZGPLBPHAEAY-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H38FN3/c1-18(2)27(29-26-17-31(19(3)4)13-10-21(26)6)30-14-11-23(12-15-30)22(7)24-16-20(5)8-9-25(24)28/h8-9,16,18,23H,3,7,10-15,17H2,1-2,4-6H3/b29-27+.

What are the key properties of 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine?

1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine has a molecular weight of 423.62 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2-fluoro-5-methylphenyl)ethenyl]piperidin-1-yl]-2-methyl-N-(4-methyl-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine is sourced from PubChem (CID 138457625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).