N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride

C33H40ClF3N2O3 — CID 44532847

About N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride

N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 44532847) has the molecular formula C33H40ClF3N2O3 and a molecular weight of 605.14 g/mol. Its IUPAC name is N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
• PubChem CID: 44532847
• Molecular Formula: C33H40ClF3N2O3
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.27
• IUPAC Name: N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
• SMILES: CCc1ccc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(OCCO)c1.Cl
• InChI: InChI=1S/C33H39F3N2O3.ClH/c1-2-24-5-14-30(31(23-24)41-22-21-39)27-15-19-38(20-16-27)18-4-3-17-37-32(40)28-8-6-25(7-9-28)26-10-12-29(13-11-26)33(34,35)36;/h5-14,23,27,39H,2-4,15-22H2,1H3,(H,37,40);1H
• InChIKey: NWBIUVUNTTUCEP-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
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-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?

The IUPAC name of N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride (CID 44532847) is N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride.

What is the SMILES notation for N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?

The canonical SMILES for N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride is CCc1ccc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(OCCO)c1.Cl.

What is the InChIKey of N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?

The InChIKey is NWBIUVUNTTUCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O3.ClH/c1-2-24-5-14-30(31(23-24)41-22-21-39)27-15-19-38(20-16-27)18-4-3-17-37-32(40)28-8-6-25(7-9-28)26-10-12-29(13-11-26)33(34,35)36;/h5-14,23,27,39H,2-4,15-22H2,1H3,(H,37,40);1H.

What are the key properties of N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?

N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 605.14 g/mol, XLogP of 7.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 44532847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).