4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C41H44F3N5O3 — CID 159276403

About 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 159276403) has the molecular formula C41H44F3N5O3 and a molecular weight of 711.83 g/mol. Its IUPAC name is 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• PubChem CID: 159276403
• Molecular Formula: C41H44F3N5O3
• Molecular Weight: 711.83 g/mol
• Exact Mass: 711.34
• IUPAC Name: 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• SMILES: C#Cc1ccc(C(=O)Nc2ccc(CCC3CCCCN3)cc2)cc1.O=C(Nc1ccc(C2CCCNC2)cc1)c1ccc(OCC(F)(F)F)nc1
• InChI: InChI=1S/C22H24N2O.C19H20F3N3O2/c1-2-17-6-11-19(12-7-17)22(25)24-21-14-9-18(10-15-21)8-13-20-5-3-4-16-23-20;20-19(21,22)12-27-17-8-5-15(11-24-17)18(26)25-16-6-3-13(4-7-16)14-2-1-9-23-10-14/h1,6-7,9-12,14-15,20,23H,3-5,8,13,16H2,(H,24,25);3-8,11,14,23H,1-2,9-10,12H2,(H,25,26)
• InChIKey: KYIZTVJPNGDFBK-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 104.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.83
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The IUPAC name of 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 159276403) is 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

What is the SMILES notation for 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The canonical SMILES for 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is C#Cc1ccc(C(=O)Nc2ccc(CCC3CCCCN3)cc2)cc1.O=C(Nc1ccc(C2CCCNC2)cc1)c1ccc(OCC(F)(F)F)nc1.

What is the InChIKey of 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The InChIKey is KYIZTVJPNGDFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O.C19H20F3N3O2/c1-2-17-6-11-19(12-7-17)22(25)24-21-14-9-18(10-15-21)8-13-20-5-3-4-16-23-20;20-19(21,22)12-27-17-8-5-15(11-24-17)18(26)25-16-6-3-13(4-7-16)14-2-1-9-23-10-14/h1,6-7,9-12,14-15,20,23H,3-5,8,13,16H2,(H,24,25);3-8,11,14,23H,1-2,9-10,12H2,(H,25,26).

What are the key properties of 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 711.83 g/mol, XLogP of 7.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethynyl-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 159276403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).