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

C37H42ClF3N2O4 — CID 44532859

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

N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride (PubChem CID 44532859) has the molecular formula C37H42ClF3N2O4 and a molecular weight of 671.20 g/mol. Its IUPAC name is N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride
• PubChem CID: 44532859
• Molecular Formula: C37H42ClF3N2O4
• Molecular Weight: 671.20 g/mol
• Exact Mass: 670.28
• IUPAC Name: N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride
• SMILES: Cl.O=C(NCCCCN1CCC(c2ccc3c(c2OCCO)CCCC3)CC1)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc2c1
• InChI: InChI=1S/C37H41F3N2O4.ClH/c38-37(39,40)30-11-7-27(8-12-30)34-24-29-23-28(10-14-33(29)46-34)36(44)41-17-3-4-18-42-19-15-26(16-20-42)32-13-9-25-5-1-2-6-31(25)35(32)45-22-21-43;/h7-14,23-24,26,43H,1-6,15-22H2,(H,41,44);1H
• InChIKey: HKPQFCWUTYTURK-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 74.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.20
LogP ≤ 5	8.18
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 N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride?

The IUPAC name of N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride (CID 44532859) is N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride.

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

The canonical SMILES for N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride is Cl.O=C(NCCCCN1CCC(c2ccc3c(c2OCCO)CCCC3)CC1)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc2c1.

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

The InChIKey is HKPQFCWUTYTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N2O4.ClH/c38-37(39,40)30-11-7-27(8-12-30)34-24-29-23-28(10-14-33(29)46-34)36(44)41-17-3-4-18-42-19-15-26(16-20-42)32-13-9-25-5-1-2-6-31(25)35(32)45-22-21-43;/h7-14,23-24,26,43H,1-6,15-22H2,(H,41,44);1H.

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

N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride has a molecular weight of 671.20 g/mol, XLogP of 8.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride is sourced from PubChem (CID 44532859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).