4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C25H29F3N2O2 — CID 69064086

About 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 69064086) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
• PubChem CID: 69064086
• Molecular Formula: C25H29F3N2O2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.22
• IUPAC Name: 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
• SMILES: O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(OCCCN2CC3CCCC3C2)cc1
• InChI: InChI=1S/C25H29F3N2O2/c26-25(27,28)22-7-1-4-18(14-22)15-29-24(31)19-8-10-23(11-9-19)32-13-3-12-30-16-20-5-2-6-21(20)17-30/h1,4,7-11,14,20-21H,2-3,5-6,12-13,15-17H2,(H,29,31)
• InChIKey: RIXOTAGXTXAEBG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?

The IUPAC name of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 69064086) is 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

What is the SMILES notation for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?

The canonical SMILES for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(OCCCN2CC3CCCC3C2)cc1.

What is the InChIKey of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?

The InChIKey is RIXOTAGXTXAEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c26-25(27,28)22-7-1-4-18(14-22)15-29-24(31)19-8-10-23(11-9-19)32-13-3-12-30-16-20-5-2-6-21(20)17-30/h1,4,7-11,14,20-21H,2-3,5-6,12-13,15-17H2,(H,29,31).

What are the key properties of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?

4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 69064086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).