[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone

C35H41FN4O3S — CID 123168928

About [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone

[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone (PubChem CID 123168928) has the molecular formula C35H41FN4O3S and a molecular weight of 616.80 g/mol. Its IUPAC name is [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
• PubChem CID: 123168928
• Molecular Formula: C35H41FN4O3S
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.29
• IUPAC Name: [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
• SMILES: C=C(c1ccc(F)cc1C)C1CCN(C(=O)c2ccc(/C(C)=N/C3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)cn2)CC1
• InChI: InChI=1S/C35H41FN4O3S/c1-24-21-30(36)8-11-33(24)25(2)28-13-19-40(20-14-28)35(41)34-12-7-29(22-37-34)26(3)38-31-15-17-39(18-16-31)23-27-5-9-32(10-6-27)44(4,42)43/h5-12,21-22,28,31H,2,13-20,23H2,1,3-4H3/b38-26+
• InChIKey: NZKLZWQFDJUWEW-DZTJYMNTSA-N
• XLogP: 5.97
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?

The IUPAC name of [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone (CID 123168928) is [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone.

What is the SMILES notation for [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?

The canonical SMILES for [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone is C=C(c1ccc(F)cc1C)C1CCN(C(=O)c2ccc(/C(C)=N/C3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)cn2)CC1.

What is the InChIKey of [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?

The InChIKey is NZKLZWQFDJUWEW-DZTJYMNTSA-N. The full InChI is InChI=1S/C35H41FN4O3S/c1-24-21-30(36)8-11-33(24)25(2)28-13-19-40(20-14-28)35(41)34-12-7-29(22-37-34)26(3)38-31-15-17-39(18-16-31)23-27-5-9-32(10-6-27)44(4,42)43/h5-12,21-22,28,31H,2,13-20,23H2,1,3-4H3/b38-26+.

What are the key properties of [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?

[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone has a molecular weight of 616.80 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone is sourced from PubChem (CID 123168928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).