1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C20H17F4N3O2S — CID 90609789

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 90609789) has the molecular formula C20H17F4N3O2S and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
• PubChem CID: 90609789
• Molecular Formula: C20H17F4N3O2S
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.10
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(c2nc3ccc(F)cc3s2)CC1
• InChI: InChI=1S/C20H17F4N3O2S/c21-13-1-6-16-17(11-13)30-19(26-16)27-9-7-12(8-10-27)18(28)25-14-2-4-15(5-3-14)29-20(22,23)24/h1-6,11-12H,7-10H2,(H,25,28)
• InChIKey: XLIXHSPNSCSYIT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 90609789) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(c2nc3ccc(F)cc3s2)CC1.

What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?

The InChIKey is XLIXHSPNSCSYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2S/c21-13-1-6-16-17(11-13)30-19(26-16)27-9-7-12(8-10-27)18(28)25-14-2-4-15(5-3-14)29-20(22,23)24/h1-6,11-12H,7-10H2,(H,25,28).

What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?

1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 90609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).