4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide

C39H42N4O2 — CID 44532824

About 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide

4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide (PubChem CID 44532824) has the molecular formula C39H42N4O2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide
• PubChem CID: 44532824
• Molecular Formula: C39H42N4O2
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.33
• IUPAC Name: 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide
• SMILES: N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCc4ccccn4)CCCC5)CC3)cc2)cc1
• InChI: InChI=1S/C39H42N4O2/c40-27-29-10-12-30(13-11-29)31-14-16-34(17-15-31)39(44)42-23-5-6-24-43-25-20-33(21-26-43)37-19-18-32-7-1-2-9-36(32)38(37)45-28-35-8-3-4-22-41-35/h3-4,8,10-19,22,33H,1-2,5-7,9,20-21,23-26,28H2,(H,42,44)
• InChIKey: HFEMKUXMTRSBSH-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide?

The IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide (CID 44532824) is 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide.

What is the SMILES notation for 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide?

The canonical SMILES for 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide is N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCc4ccccn4)CCCC5)CC3)cc2)cc1.

What is the InChIKey of 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide?

The InChIKey is HFEMKUXMTRSBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O2/c40-27-29-10-12-30(13-11-29)31-14-16-34(17-15-31)39(44)42-23-5-6-24-43-25-20-33(21-26-43)37-19-18-32-7-1-2-9-36(32)38(37)45-28-35-8-3-4-22-41-35/h3-4,8,10-19,22,33H,1-2,5-7,9,20-21,23-26,28H2,(H,42,44).

What are the key properties of 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide?

4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide has a molecular weight of 598.79 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).