N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide

C26H17ClF9N3O3 — CID 150095385

About N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide

N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 150095385) has the molecular formula C26H17ClF9N3O3 and a molecular weight of 625.88 g/mol. Its IUPAC name is N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide
• PubChem CID: 150095385
• Molecular Formula: C26H17ClF9N3O3
• Molecular Weight: 625.88 g/mol
• Exact Mass: 625.08
• IUPAC Name: N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide
• SMILES: O=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C26H17ClF9N3O3/c27-16-8-14(7-15(9-16)25(31,32)33)23(26(34,35)36)10-20(39-42-23)19-6-5-13(17-3-1-2-4-18(17)19)11-37-21(40)22(41)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,40)(H,38,41)
• InChIKey: DUCLXARIMXRYAL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.88
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide?

The IUPAC name of N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide (CID 150095385) is N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide.

What is the SMILES notation for N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide?

The canonical SMILES for N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide is O=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)C(=O)NCC(F)(F)F.

What is the InChIKey of N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide?

The InChIKey is DUCLXARIMXRYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF9N3O3/c27-16-8-14(7-15(9-16)25(31,32)33)23(26(34,35)36)10-20(39-42-23)19-6-5-13(17-3-1-2-4-18(17)19)11-37-21(40)22(41)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,40)(H,38,41).

What are the key properties of N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide?

N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 625.88 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 150095385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).