N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C36H45F3N4O4 — CID 139949224

About N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139949224) has the molecular formula C36H45F3N4O4 and a molecular weight of 654.77 g/mol. Its IUPAC name is N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 139949224
• Molecular Formula: C36H45F3N4O4
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.34
• IUPAC Name: N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: CCNC(=O)N(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1c(OCC)cccc1OCC
• InChI: InChI=1S/C36H45F3N4O4/c1-4-40-35(45)43(33-31(46-5-2)14-11-15-32(33)47-6-3)23-10-9-22-42-24-20-28(21-25-42)41-34(44)30-13-8-7-12-29(30)26-16-18-27(19-17-26)36(37,38)39/h7-8,11-19,28H,4-6,9-10,20-25H2,1-3H3,(H,40,45)(H,41,44)
• InChIKey: NRQWBRNIKSCPDL-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	7.38
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-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139949224) is N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCNC(=O)N(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1c(OCC)cccc1OCC.

What is the InChIKey of N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NRQWBRNIKSCPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N4O4/c1-4-40-35(45)43(33-31(46-5-2)14-11-15-32(33)47-6-3)23-10-9-22-42-24-20-28(21-25-42)41-34(44)30-13-8-7-12-29(30)26-16-18-27(19-17-26)36(37,38)39/h7-8,11-19,28H,4-6,9-10,20-25H2,1-3H3,(H,40,45)(H,41,44).

What are the key properties of N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 654.77 g/mol, XLogP of 7.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139949224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).