2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide

C22H21F3N4OS — CID 86705207

About 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide

2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 86705207) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 86705207
• Molecular Formula: C22H21F3N4OS
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.14
• IUPAC Name: 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
• SMILES: Nc1ccc(N2CCCCC2)cc1C(=O)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C22H21F3N4OS/c23-22(24,25)15-6-4-5-14(11-15)19-13-31-21(27-19)28-20(30)17-12-16(7-8-18(17)26)29-9-2-1-3-10-29/h4-8,11-13H,1-3,9-10,26H2,(H,27,28,30)
• InChIKey: PDNANDNPHVLOFO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 86705207) is 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is Nc1ccc(N2CCCCC2)cc1C(=O)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1.

What is the InChIKey of 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is PDNANDNPHVLOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c23-22(24,25)15-6-4-5-14(11-15)19-13-31-21(27-19)28-20(30)17-12-16(7-8-18(17)26)29-9-2-1-3-10-29/h4-8,11-13H,1-3,9-10,26H2,(H,27,28,30).

What are the key properties of 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?

2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 446.50 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 86705207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).