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

C35H38F3N3O2 — CID 44532857

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

N-[4-[4-[1-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532857) has the molecular formula C35H38F3N3O2 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[4-[4-[1-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 44532857
• Molecular Formula: C35H38F3N3O2
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.29
• IUPAC Name: N-[4-[4-[1-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: N#CCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2
• InChI: InChI=1S/C35H38F3N3O2/c36-35(37,38)30-14-11-26(12-15-30)25-7-9-29(10-8-25)34(42)40-20-3-4-21-41-22-17-28(18-23-41)32-16-13-27-5-1-2-6-31(27)33(32)43-24-19-39/h7-16,28H,1-6,17-18,20-24H2,(H,40,42)
• InChIKey: WYYKNUGMSGRWFK-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
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-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[4-[4-[1-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532857) is N-[4-[4-[1-(cyanomethoxy)-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-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[4-[4-[1-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is N#CCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2.

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

The InChIKey is WYYKNUGMSGRWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O2/c36-35(37,38)30-14-11-26(12-15-30)25-7-9-29(10-8-25)34(42)40-20-3-4-21-41-22-17-28(18-23-41)32-16-13-27-5-1-2-6-31(27)33(32)43-24-19-39/h7-16,28H,1-6,17-18,20-24H2,(H,40,42).

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

N-[4-[4-[1-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 589.70 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(cyanomethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).