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

C37H45F3N2O4 — CID 44532849

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

N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532849) has the molecular formula C37H45F3N2O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 44532849
• Molecular Formula: C37H45F3N2O4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.33
• IUPAC Name: N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(NCCCCN1CCC(c2ccc3c(c2OCCOCCO)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C37H45F3N2O4/c38-37(39,40)32-14-11-28(12-15-32)27-7-9-31(10-8-27)36(44)41-19-3-4-20-42-21-17-30(18-22-42)34-16-13-29-5-1-2-6-33(29)35(34)46-26-25-45-24-23-43/h7-16,30,43H,1-6,17-26H2,(H,41,44)
• InChIKey: LVWYNHSECXAVFF-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	7.03
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 N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532849) is N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is O=C(NCCCCN1CCC(c2ccc3c(c2OCCOCCO)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is LVWYNHSECXAVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N2O4/c38-37(39,40)32-14-11-28(12-15-32)27-7-9-31(10-8-27)36(44)41-19-3-4-20-42-21-17-30(18-22-42)34-16-13-29-5-1-2-6-33(29)35(34)46-26-25-45-24-23-43/h7-16,30,43H,1-6,17-26H2,(H,41,44).

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

N-[4-[4-[1-[2-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 638.77 g/mol, XLogP of 7.03, 14 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-(2-hydroxyethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).