[1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate

C23H17F4N3O4S — CID 87749384

About [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate

[1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate (PubChem CID 87749384) has the molecular formula C23H17F4N3O4S and a molecular weight of 507.47 g/mol. Its IUPAC name is [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate.

Molecular Properties

• Compound Name: [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate
• PubChem CID: 87749384
• Molecular Formula: C23H17F4N3O4S
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.09
• IUPAC Name: [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate
• SMILES: O=COC1(C(=O)c2ncc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)s2)CCC1
• InChI: InChI=1S/C23H17F4N3O4S/c24-16-6-5-14(23(25,26)27)10-17(16)30-21(33)29-15-4-1-3-13(9-15)18-11-28-20(35-18)19(32)22(34-12-31)7-2-8-22/h1,3-6,9-12H,2,7-8H2,(H2,29,30,33)
• InChIKey: MQOLZXNDYJQTFJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate?

The IUPAC name of [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate (CID 87749384) is [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate.

What is the SMILES notation for [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate?

The canonical SMILES for [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate is O=COC1(C(=O)c2ncc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)s2)CCC1.

What is the InChIKey of [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate?

The InChIKey is MQOLZXNDYJQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O4S/c24-16-6-5-14(23(25,26)27)10-17(16)30-21(33)29-15-4-1-3-13(9-15)18-11-28-20(35-18)19(32)22(34-12-31)7-2-8-22/h1,3-6,9-12H,2,7-8H2,(H2,29,30,33).

What are the key properties of [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate?

[1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate has a molecular weight of 507.47 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate is sourced from PubChem (CID 87749384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).