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

C39H42N4O2 — CID 44532819

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

4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide (PubChem CID 44532819) 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-4-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-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide
• PubChem CID: 44532819
• Molecular Formula: C39H42N4O2
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.33
• IUPAC Name: 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide
• SMILES: N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCc4ccncc4)CCCC5)CC3)cc2)cc1
• InChI: InChI=1S/C39H42N4O2/c40-27-29-7-9-31(10-8-29)32-11-13-35(14-12-32)39(44)42-21-3-4-24-43-25-19-34(20-26-43)37-16-15-33-5-1-2-6-36(33)38(37)45-28-30-17-22-41-23-18-30/h7-18,22-23,34H,1-6,19-21,24-26,28H2,(H,42,44)
• InChIKey: LXQKEGBQKBXDJT-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-4-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-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide (CID 44532819) is 4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-4-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-4-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-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide is N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCc4ccncc4)CCCC5)CC3)cc2)cc1.

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

The InChIKey is LXQKEGBQKBXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O2/c40-27-29-7-9-31(10-8-29)32-11-13-35(14-12-32)39(44)42-21-3-4-24-43-25-19-34(20-26-43)37-16-15-33-5-1-2-6-36(33)38(37)45-28-30-17-22-41-23-18-30/h7-18,22-23,34H,1-6,19-21,24-26,28H2,(H,42,44).

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

4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-4-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-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).