5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide

C22H18ClF6N3O2S — CID 171074581

About 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide

5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide (PubChem CID 171074581) has the molecular formula C22H18ClF6N3O2S and a molecular weight of 537.91 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide
• PubChem CID: 171074581
• Molecular Formula: C22H18ClF6N3O2S
• Molecular Weight: 537.91 g/mol
• Exact Mass: 537.07
• IUPAC Name: 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide
• SMILES: O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)c1cc(Cl)cc(CN2CCC(C(F)(F)F)CC2)c1O
• InChI: InChI=1S/C22H18ClF6N3O2S/c23-14-7-11(10-32-5-3-12(4-6-32)21(24,25)26)18(33)15(9-14)19(34)31-20-30-16-2-1-13(22(27,28)29)8-17(16)35-20/h1-2,7-9,12,33H,3-6,10H2,(H,30,31,34)
• InChIKey: UZMHURODCUWYDW-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.91
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide?

The IUPAC name of 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide (CID 171074581) is 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide.

What is the SMILES notation for 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide?

The canonical SMILES for 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide is O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)c1cc(Cl)cc(CN2CCC(C(F)(F)F)CC2)c1O.

What is the InChIKey of 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide?

The InChIKey is UZMHURODCUWYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF6N3O2S/c23-14-7-11(10-32-5-3-12(4-6-32)21(24,25)26)18(33)15(9-14)19(34)31-20-30-16-2-1-13(22(27,28)29)8-17(16)35-20/h1-2,7-9,12,33H,3-6,10H2,(H,30,31,34).

What are the key properties of 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide?

5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide has a molecular weight of 537.91 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 171074581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).