N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C39H48F3N3O2 — CID 44532856

About N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532856) has the molecular formula C39H48F3N3O2 and a molecular weight of 647.83 g/mol. Its IUPAC name is N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 44532856
• Molecular Formula: C39H48F3N3O2
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.37
• IUPAC Name: N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(NCCCCN1CCC(c2ccc3c(c2OCCN2CCCC2)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C39H48F3N3O2/c40-39(41,42)34-16-13-30(14-17-34)29-9-11-33(12-10-29)38(46)43-21-3-4-22-45-25-19-32(20-26-45)36-18-15-31-7-1-2-8-35(31)37(36)47-28-27-44-23-5-6-24-44/h9-18,32H,1-8,19-28H2,(H,43,46)
• InChIKey: KFEVXAXURWNMMS-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532856) is N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is O=C(NCCCCN1CCC(c2ccc3c(c2OCCN2CCCC2)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is KFEVXAXURWNMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N3O2/c40-39(41,42)34-16-13-30(14-17-34)29-9-11-33(12-10-29)38(46)43-21-3-4-22-45-25-19-32(20-26-45)36-18-15-31-7-1-2-8-35(31)37(36)47-28-27-44-23-5-6-24-44/h9-18,32H,1-8,19-28H2,(H,43,46).

What are the key properties of N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 647.83 g/mol, XLogP of 8.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).