tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

C28H27F4N3O2S — CID 86658899

About tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (PubChem CID 86658899) has the molecular formula C28H27F4N3O2S and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
• PubChem CID: 86658899
• Molecular Formula: C28H27F4N3O2S
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.18
• IUPAC Name: tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CCc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H27F4N3O2S/c1-27(2,3)37-26(36)35-22(12-17-4-8-21(9-5-17)28(30,31)32)10-11-25-34-16-23(38-25)18-6-7-19-15-33-24(29)14-20(19)13-18/h4-9,13-16,22H,10-12H2,1-3H3,(H,35,36)/t22-/m1/s1
• InChIKey: OZSOQWXCKOQTEL-JOCHJYFZSA-N
• XLogP: 7.58
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (CID 86658899) is tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?

The InChIKey is OZSOQWXCKOQTEL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27F4N3O2S/c1-27(2,3)37-26(36)35-22(12-17-4-8-21(9-5-17)28(30,31)32)10-11-25-34-16-23(38-25)18-6-7-19-15-33-24(29)14-20(19)13-18/h4-9,13-16,22H,10-12H2,1-3H3,(H,35,36)/t22-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?

tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate has a molecular weight of 545.60 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 86658899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).