2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide

C33H26F6N2O — CID 23502848

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide (PubChem CID 23502848) has the molecular formula C33H26F6N2O and a molecular weight of 580.57 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide
• PubChem CID: 23502848
• Molecular Formula: C33H26F6N2O
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide
• SMILES: Cc1ccccc1-c1cc(C#Cc2ccccc2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H26F6N2O/c1-21-10-8-9-13-27(21)28-19-26(15-14-22-11-6-5-7-12-22)40-20-29(28)41(4)30(42)31(2,3)23-16-24(32(34,35)36)18-25(17-23)33(37,38)39/h5-13,16-20H,1-4H3
• InChIKey: INDIQVWIVYINPR-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide (CID 23502848) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide is Cc1ccccc1-c1cc(C#Cc2ccccc2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide?

The InChIKey is INDIQVWIVYINPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N2O/c1-21-10-8-9-13-27(21)28-19-26(15-14-22-11-6-5-7-12-22)40-20-29(28)41(4)30(42)31(2,3)23-16-24(32(34,35)36)18-25(17-23)33(37,38)39/h5-13,16-20H,1-4H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide has a molecular weight of 580.57 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 23502848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).