2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide

C26H31F3N2O5 — CID 155024265

About 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide

2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 155024265) has the molecular formula C26H31F3N2O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

• Compound Name: 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide
• PubChem CID: 155024265
• Molecular Formula: C26H31F3N2O5
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide
• SMILES: COc1cccc(C(O)(C(=O)N2CCC(CCCCOc3ccccc3C(N)=O)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C26H31F3N2O5/c1-35-20-9-6-8-19(17-20)25(34,26(27,28)29)24(33)31-14-12-18(13-15-31)7-4-5-16-36-22-11-3-2-10-21(22)23(30)32/h2-3,6,8-11,17-18,34H,4-5,7,12-16H2,1H3,(H2,30,32)
• InChIKey: HVWBQQYYRJYPGJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 102.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
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 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?

The IUPAC name of 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide (CID 155024265) is 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide.

What is the SMILES notation for 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?

The canonical SMILES for 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide is COc1cccc(C(O)(C(=O)N2CCC(CCCCOc3ccccc3C(N)=O)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?

The InChIKey is HVWBQQYYRJYPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O5/c1-35-20-9-6-8-19(17-20)25(34,26(27,28)29)24(33)31-14-12-18(13-15-31)7-4-5-16-36-22-11-3-2-10-21(22)23(30)32/h2-3,6,8-11,17-18,34H,4-5,7,12-16H2,1H3,(H2,30,32).

What are the key properties of 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?

2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 508.54 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 155024265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).