4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

C26H20Cl2F7N3O3 — CID 162597247

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (PubChem CID 162597247) has the molecular formula C26H20Cl2F7N3O3 and a molecular weight of 626.36 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
• PubChem CID: 162597247
• Molecular Formula: C26H20Cl2F7N3O3
• Molecular Weight: 626.36 g/mol
• Exact Mass: 625.08
• IUPAC Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
• SMILES: COC(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F
• InChI: InChI=1S/C26H20Cl2F7N3O3/c1-40-21(37-12-25(30,31)32)11-36-23(39)17-7-6-16(14-4-2-3-5-15(14)17)20-10-24(41-38-20,26(33,34)35)13-8-18(27)22(29)19(28)9-13/h2-9,21,37H,10-12H2,1H3,(H,36,39)
• InChIKey: FKHUXEFNWQMLAY-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.36
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?

The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (CID 162597247) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.

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

The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is COC(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F.

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

The InChIKey is FKHUXEFNWQMLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F7N3O3/c1-40-21(37-12-25(30,31)32)11-36-23(39)17-7-6-16(14-4-2-3-5-15(14)17)20-10-24(41-38-20,26(33,34)35)13-8-18(27)22(29)19(28)9-13/h2-9,21,37H,10-12H2,1H3,(H,36,39).

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

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide has a molecular weight of 626.36 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 162597247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).