3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine

C26H40F2N4 — CID 138457677

About 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine

3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine (PubChem CID 138457677) has the molecular formula C26H40F2N4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine
• PubChem CID: 138457677
• Molecular Formula: C26H40F2N4
• Molecular Weight: 446.63 g/mol
• Exact Mass: 446.32
• IUPAC Name: 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine
• SMILES: C=C/C=C(\C(C)F)C(F)C1CCN(/C(=N/C2=C(C(C)C3CC3)CCN(C)C2)C(=C)N)CC1
• InChI: InChI=1S/C26H40F2N4/c1-6-7-23(18(3)27)25(28)21-10-14-32(15-11-21)26(19(4)29)30-24-16-31(5)13-12-22(24)17(2)20-8-9-20/h6-7,17-18,20-21,25H,1,4,8-16,29H2,2-3,5H3/b23-7+,30-26+
• InChIKey: AJYSMYAYJMIWHP-WOMMTMMVSA-N
• XLogP: 5.01
• TPSA: 44.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine?

The IUPAC name of 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine (CID 138457677) is 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine.

What is the SMILES notation for 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine?

The canonical SMILES for 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine is C=C/C=C(\C(C)F)C(F)C1CCN(/C(=N/C2=C(C(C)C3CC3)CCN(C)C2)C(=C)N)CC1.

What is the InChIKey of 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine?

The InChIKey is AJYSMYAYJMIWHP-WOMMTMMVSA-N. The full InChI is InChI=1S/C26H40F2N4/c1-6-7-23(18(3)27)25(28)21-10-14-32(15-11-21)26(19(4)29)30-24-16-31(5)13-12-22(24)17(2)20-8-9-20/h6-7,17-18,20-21,25H,1,4,8-16,29H2,2-3,5H3/b23-7+,30-26+.

What are the key properties of 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine?

3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine has a molecular weight of 446.63 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1-cyclopropylethyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]imino]-3-[4-[(2E)-1-fluoro-2-(1-fluoroethyl)penta-2,4-dienyl]piperidin-1-yl]prop-1-en-2-amine is sourced from PubChem (CID 138457677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).