3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide

C26H22F6N2O3 — CID 90966027

About 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide

3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 90966027) has the molecular formula C26H22F6N2O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 90966027
• Molecular Formula: C26H22F6N2O3
• Molecular Weight: 524.46 g/mol
• Exact Mass: 524.15
• IUPAC Name: 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide
• SMILES: CCc1cnc(C)cc1-c1cccc(C(=O)CC(=O)Nc2ccc(OCC(F)(F)F)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H22F6N2O3/c1-3-16-13-33-15(2)9-20(16)17-5-4-6-18(10-17)22(35)12-24(36)34-19-7-8-23(37-14-25(27,28)29)21(11-19)26(30,31)32/h4-11,13H,3,12,14H2,1-2H3,(H,34,36)
• InChIKey: RHXHRKJEZSVCHW-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide (CID 90966027) is 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide is CCc1cnc(C)cc1-c1cccc(C(=O)CC(=O)Nc2ccc(OCC(F)(F)F)c(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is RHXHRKJEZSVCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N2O3/c1-3-16-13-33-15(2)9-20(16)17-5-4-6-18(10-17)22(35)12-24(36)34-19-7-8-23(37-14-25(27,28)29)21(11-19)26(30,31)32/h4-11,13H,3,12,14H2,1-2H3,(H,34,36).

What are the key properties of 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide?

3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 524.46 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 90966027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).