2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate

C56H44Cl4F12N15O8S4- — CID 157376920

About 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate

2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate (PubChem CID 157376920) has the molecular formula C56H44Cl4F12N15O8S4- and a molecular weight of 1553.12 g/mol. Its IUPAC name is 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate
• PubChem CID: 157376920
• Molecular Formula: C56H44Cl4F12N15O8S4-
• Molecular Weight: 1553.12 g/mol
• Exact Mass: 1550.09
• IUPAC Name: 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate
• SMILES: CC(=O)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C([O-])[C@@H](O)c1ccccc1
• InChI: InChI=1S/3C12H10ClF3N4OS.C12H7ClF3N3O2S.C8H8O3/c3*1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;1-5(20)11-18-4-8(22-11)10(21)19-9-2-6(12(14,15)16)7(13)3-17-9;9-7(8(10)11)6-4-2-1-3-5-6/h3*2-5H,17H2,1H3,(H,18,20,21);2-4H,1H3,(H,17,19,21);1-5,7,9H,(H,10,11)/p-1/t3*5-;;7-/m111.0/s1
• InChIKey: BKKVCFNFBPDEKL-FXHBZGGBSA-M
• XLogP: 13.58
• TPSA: 375.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1553.12
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate?

The IUPAC name of 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate (CID 157376920) is 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate.

What is the SMILES notation for 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate?

The canonical SMILES for 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate is CC(=O)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C([O-])[C@@H](O)c1ccccc1.

What is the InChIKey of 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate?

The InChIKey is BKKVCFNFBPDEKL-FXHBZGGBSA-M. The full InChI is InChI=1S/3C12H10ClF3N4OS.C12H7ClF3N3O2S.C8H8O3/c3*1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;1-5(20)11-18-4-8(22-11)10(21)19-9-2-6(12(14,15)16)7(13)3-17-9;9-7(8(10)11)6-4-2-1-3-5-6/h3*2-5H,17H2,1H3,(H,18,20,21);2-4H,1H3,(H,17,19,21);1-5,7,9H,(H,10,11)/p-1/t3*5-;;7-/m111.0/s1.

What are the key properties of 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate?

2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate has a molecular weight of 1553.12 g/mol, XLogP of 13.58, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 157376920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).