5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride

C27H32Cl2F2N4O2 — CID 87451494

About 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride

5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride (PubChem CID 87451494) has the molecular formula C27H32Cl2F2N4O2 and a molecular weight of 553.48 g/mol. Its IUPAC name is 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride
• PubChem CID: 87451494
• Molecular Formula: C27H32Cl2F2N4O2
• Molecular Weight: 553.48 g/mol
• Exact Mass: 552.19
• IUPAC Name: 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride
• SMILES: CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(=O)n(CC)c3)CC2)cn1.Cl.Cl
• InChI: InChI=1S/C27H30F2N4O2.2ClH/c1-3-33-18-22(7-10-26(33)34)20-11-13-32(14-12-20)17-19-5-9-25(30-16-19)27(31-35-4-2)21-6-8-23(28)24(29)15-21;;/h5-10,15-16,18,20H,3-4,11-14,17H2,1-2H3;2*1H/b31-27+
• InChIKey: POHIZJCKNFOFIO-OISMXEOCSA-N
• XLogP: 5.55
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride?

The IUPAC name of 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride (CID 87451494) is 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride.

What is the SMILES notation for 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride?

The canonical SMILES for 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(=O)n(CC)c3)CC2)cn1.Cl.Cl.

What is the InChIKey of 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride?

The InChIKey is POHIZJCKNFOFIO-OISMXEOCSA-N. The full InChI is InChI=1S/C27H30F2N4O2.2ClH/c1-3-33-18-22(7-10-26(33)34)20-11-13-32(14-12-20)17-19-5-9-25(30-16-19)27(31-35-4-2)21-6-8-23(28)24(29)15-21;;/h5-10,15-16,18,20H,3-4,11-14,17H2,1-2H3;2*1H/b31-27+;;.

What are the key properties of 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride?

5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride has a molecular weight of 553.48 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride is sourced from PubChem (CID 87451494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).