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

C35H42ClF3N2O3 — CID 44532797

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

N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 44532797) has the molecular formula C35H42ClF3N2O3 and a molecular weight of 631.18 g/mol. Its IUPAC name is N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
• PubChem CID: 44532797
• Molecular Formula: C35H42ClF3N2O3
• Molecular Weight: 631.18 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
• SMILES: Cl.O=C(NCCCCN1CCC(c2ccc3c(c2OCCO)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C35H41F3N2O3.ClH/c36-35(37,38)30-14-11-26(12-15-30)25-7-9-29(10-8-25)34(42)39-19-3-4-20-40-21-17-28(18-22-40)32-16-13-27-5-1-2-6-31(27)33(32)43-24-23-41;/h7-16,28,41H,1-6,17-24H2,(H,39,42);1H
• InChIKey: ZOQDNAHRYDFDKZ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.18
LogP ≤ 5	7.43
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-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?

The IUPAC name of N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride (CID 44532797) is N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride.

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

The canonical SMILES for N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride is Cl.O=C(NCCCCN1CCC(c2ccc3c(c2OCCO)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is ZOQDNAHRYDFDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N2O3.ClH/c36-35(37,38)30-14-11-26(12-15-30)25-7-9-29(10-8-25)34(42)39-19-3-4-20-40-21-17-28(18-22-40)32-16-13-27-5-1-2-6-31(27)33(32)43-24-23-41;/h7-16,28,41H,1-6,17-24H2,(H,39,42);1H.

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

N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 631.18 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 44532797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).