4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide

C24H21ClF7N3O4 — CID 156532496

About 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide

4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide (PubChem CID 156532496) has the molecular formula C24H21ClF7N3O4 and a molecular weight of 583.89 g/mol. Its IUPAC name is 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide
• PubChem CID: 156532496
• Molecular Formula: C24H21ClF7N3O4
• Molecular Weight: 583.89 g/mol
• Exact Mass: 583.11
• IUPAC Name: 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide
• SMILES: [H]/N=C(/C[C@](O)(c1cc(C(F)(F)F)cc(Cl)c1F)C(F)(F)F)c1ccc(C(=O)N[C@H]2CC(OCC)=NO2)c(C)c1
• InChI: InChI=1S/C24H21ClF7N3O4/c1-3-38-19-9-18(39-35-19)34-21(36)14-5-4-12(6-11(14)2)17(33)10-22(37,24(30,31)32)15-7-13(23(27,28)29)8-16(25)20(15)26/h4-8,18,33,37H,3,9-10H2,1-2H3,(H,34,36)/b33-17-/t18-,22+/m1/s1
• InChIKey: VBKVPQRJUWOYAI-XFGOJERHSA-N
• XLogP: 5.84
• TPSA: 104.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.89
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide?

The IUPAC name of 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide (CID 156532496) is 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide?

The canonical SMILES for 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide is [H]/N=C(/C[C@](O)(c1cc(C(F)(F)F)cc(Cl)c1F)C(F)(F)F)c1ccc(C(=O)N[C@H]2CC(OCC)=NO2)c(C)c1.

What is the InChIKey of 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide?

The InChIKey is VBKVPQRJUWOYAI-XFGOJERHSA-N. The full InChI is InChI=1S/C24H21ClF7N3O4/c1-3-38-19-9-18(39-35-19)34-21(36)14-5-4-12(6-11(14)2)17(33)10-22(37,24(30,31)32)15-7-13(23(27,28)29)8-16(25)20(15)26/h4-8,18,33,37H,3,9-10H2,1-2H3,(H,34,36)/b33-17-/t18-,22+/m1/s1.

What are the key properties of 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide?

4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide has a molecular weight of 583.89 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanimidoyl]-N-[(5R)-3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 156532496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).