4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide

C35H41F3N2O3 — CID 44532781

About 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide

4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532781) has the molecular formula C35H41F3N2O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 44532781
• Molecular Formula: C35H41F3N2O3
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.31
• IUPAC Name: 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1ccc(C(=O)NCCCCN2CCC(c3ccc4c(c3OC)CCCC4)CC2)cc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C35H41F3N2O3/c1-42-32-16-12-27(23-31(32)25-9-13-28(14-10-25)35(36,37)38)34(41)39-19-5-6-20-40-21-17-26(18-22-40)30-15-11-24-7-3-4-8-29(24)33(30)43-2/h9-16,23,26H,3-8,17-22H2,1-2H3,(H,39,41)
• InChIKey: RNFMOUHPCDKZIX-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	7.66
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 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide (CID 44532781) is 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide is COc1ccc(C(=O)NCCCCN2CCC(c3ccc4c(c3OC)CCCC4)CC2)cc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RNFMOUHPCDKZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N2O3/c1-42-32-16-12-27(23-31(32)25-9-13-28(14-10-25)35(36,37)38)34(41)39-19-5-6-20-40-21-17-26(18-22-40)30-15-11-24-7-3-4-8-29(24)33(30)43-2/h9-16,23,26H,3-8,17-22H2,1-2H3,(H,39,41).

What are the key properties of 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide?

4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.72 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).