3-methyl-5-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxylic acid

CAS No.：

Cat. No.: SC251596

Available on Request

Price on Request

Bulk Inquiry

Product Name :3-methyl-5-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxylic acid

Cat. No.: :SC251596

Purity / Specification :—

CAS No. :1918956-01-0

MDL No. :—

Molecular Formula :C₁₆H₉Cl₃F₃NO₃S

LogP :6.40

Molecular Weight :458.66

TPSA :87.1

Category :API Impurities

HSN Code :—

SMILES Code :CC1=C(SC(=C1)C2=NO[C@@](C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)O

Melting Point :—

InChI Key : :LKKAIVLTHSTYTP-HNNXBMFYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✗ FAIL

MW ≤ 500 Da✓ 458.7 Da

LogP ≤ 5✗ 6.40

HBD ≤ 5✓ 1

HBA ≤ 10✓ 8

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

56/100

Moderate — typical building block

Predicted LogP

6.40log units

Highly lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 87.1Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.