5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide

C20H16Cl2F6N4O2 — CID 164897857

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide (PubChem CID 164897857) has the molecular formula C20H16Cl2F6N4O2 and a molecular weight of 529.27 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide
• PubChem CID: 164897857
• Molecular Formula: C20H16Cl2F6N4O2
• Molecular Weight: 529.27 g/mol
• Exact Mass: 528.06
• IUPAC Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide
• SMILES: O=C(NCCNCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cn1
• InChI: InChI=1S/C20H16Cl2F6N4O2/c21-13-5-12(6-14(22)7-13)18(20(26,27)28)8-16(32-34-18)11-1-2-15(31-9-11)17(33)30-4-3-29-10-19(23,24)25/h1-2,5-7,9,29H,3-4,8,10H2,(H,30,33)
• InChIKey: PSUWYOULKWNJRK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.27
LogP ≤ 5	4.85
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 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide (CID 164897857) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide is O=C(NCCNCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cn1.

What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide?

The InChIKey is PSUWYOULKWNJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F6N4O2/c21-13-5-12(6-14(22)7-13)18(20(26,27)28)8-16(32-34-18)11-1-2-15(31-9-11)17(33)30-4-3-29-10-19(23,24)25/h1-2,5-7,9,29H,3-4,8,10H2,(H,30,33).

What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide?

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide has a molecular weight of 529.27 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 164897857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).