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

C29H29F4N3O2S — CID 91275005

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

tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate (PubChem CID 91275005) has the molecular formula C29H29F4N3O2S and a molecular weight of 559.63 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
• PubChem CID: 91275005
• Molecular Formula: C29H29F4N3O2S
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.19
• IUPAC Name: tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
• SMILES: CC(c1ccc(C(F)(F)F)cc1)C(CCc1ncc(-c2ccc3cnc(F)cc3c2)s1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H29F4N3O2S/c1-17(18-7-9-22(10-8-18)29(31,32)33)23(36-27(37)38-28(2,3)4)11-12-26-35-16-24(39-26)19-5-6-20-15-34-25(30)14-21(20)13-19/h5-10,13-17,23H,11-12H2,1-4H3,(H,36,37)
• InChIKey: FBBZOGJMONJJEQ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	8.15
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-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate (CID 91275005) is tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate is CC(c1ccc(C(F)(F)F)cc1)C(CCc1ncc(-c2ccc3cnc(F)cc3c2)s1)NC(=O)OC(C)(C)C.

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

The InChIKey is FBBZOGJMONJJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O2S/c1-17(18-7-9-22(10-8-18)29(31,32)33)23(36-27(37)38-28(2,3)4)11-12-26-35-16-24(39-26)19-5-6-20-15-34-25(30)14-21(20)13-19/h5-10,13-17,23H,11-12H2,1-4H3,(H,36,37).

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

tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate has a molecular weight of 559.63 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate is sourced from PubChem (CID 91275005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).