3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide

C22H21F4N5O3S — CID 66956874

About 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide

3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 66956874) has the molecular formula C22H21F4N5O3S and a molecular weight of 511.50 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 66956874
• Molecular Formula: C22H21F4N5O3S
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.13
• IUPAC Name: 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3cccc(F)c3O)cs2)CC1
• InChI: InChI=1S/C22H21F4N5O3S/c1-12-9-16(22(24,25)26)29-31(12)10-18(32)30-7-5-13(6-8-30)21-28-17(11-35-21)27-20(34)14-3-2-4-15(23)19(14)33/h2-4,9,11,13,33H,5-8,10H2,1H3,(H,27,34)
• InChIKey: QDTPPBIXXINZCG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide?

The IUPAC name of 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide (CID 66956874) is 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3cccc(F)c3O)cs2)CC1.

What is the InChIKey of 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide?

The InChIKey is QDTPPBIXXINZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O3S/c1-12-9-16(22(24,25)26)29-31(12)10-18(32)30-7-5-13(6-8-30)21-28-17(11-35-21)27-20(34)14-3-2-4-15(23)19(14)33/h2-4,9,11,13,33H,5-8,10H2,1H3,(H,27,34).

What are the key properties of 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide?

3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 511.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 66956874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).