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

C20H17F4N3OS — CID 90610219

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 90610219) has the molecular formula C20H17F4N3OS and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 90610219
• Molecular Formula: C20H17F4N3OS
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.10
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2nc3ccc(F)cc3s2)C1
• InChI: InChI=1S/C20H17F4N3OS/c21-14-6-7-16-17(10-14)29-19(26-16)27-8-2-3-12(11-27)18(28)25-15-5-1-4-13(9-15)20(22,23)24/h1,4-7,9-10,12H,2-3,8,11H2,(H,25,28)
• InChIKey: PAGBHIQRZHKBQQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 90610219) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2nc3ccc(F)cc3s2)C1.

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

The InChIKey is PAGBHIQRZHKBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3OS/c21-14-6-7-16-17(10-14)29-19(26-16)27-8-2-3-12(11-27)18(28)25-15-5-1-4-13(9-15)20(22,23)24/h1,4-7,9-10,12H,2-3,8,11H2,(H,25,28).

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 90610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).