N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide

C27H42FN5O3 — CID 136627923

About N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide

N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide (PubChem CID 136627923) has the molecular formula C27H42FN5O3 and a molecular weight of 503.66 g/mol. Its IUPAC name is N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide
• PubChem CID: 136627923
• Molecular Formula: C27H42FN5O3
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.33
• IUPAC Name: N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide
• SMILES: [H]/N=C(/c1cc(F)ccc1O)N1CCN(CCC2CCC(NC(=O)CN3CCC(OC)CC3)CC2)CC1
• InChI: InChI=1S/C27H42FN5O3/c1-36-23-9-12-32(13-10-23)19-26(35)30-22-5-2-20(3-6-22)8-11-31-14-16-33(17-15-31)27(29)24-18-21(28)4-7-25(24)34/h4,7,18,20,22-23,29,34H,2-3,5-6,8-17,19H2,1H3,(H,30,35)/b29-27-
• InChIKey: CMBNMITXYVKWFY-OHYPFYFLSA-N
• XLogP: 2.65
• TPSA: 92.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide?

The IUPAC name of N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide (CID 136627923) is N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide.

What is the SMILES notation for N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide?

The canonical SMILES for N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide is [H]/N=C(/c1cc(F)ccc1O)N1CCN(CCC2CCC(NC(=O)CN3CCC(OC)CC3)CC2)CC1.

What is the InChIKey of N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide?

The InChIKey is CMBNMITXYVKWFY-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H42FN5O3/c1-36-23-9-12-32(13-10-23)19-26(35)30-22-5-2-20(3-6-22)8-11-31-14-16-33(17-15-31)27(29)24-18-21(28)4-7-25(24)34/h4,7,18,20,22-23,29,34H,2-3,5-6,8-17,19H2,1H3,(H,30,35)/b29-27-.

What are the key properties of N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide?

N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide has a molecular weight of 503.66 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide is sourced from PubChem (CID 136627923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).