2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate

C32H28Cl2F6N8O5S2 — CID 169424510

About 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate

2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate (PubChem CID 169424510) has the molecular formula C32H28Cl2F6N8O5S2 and a molecular weight of 853.65 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate
• PubChem CID: 169424510
• Molecular Formula: C32H28Cl2F6N8O5S2
• Molecular Weight: 853.65 g/mol
• Exact Mass: 852.09
• IUPAC Name: 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate
• SMILES: C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H]([NH3+])c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C([O-])[C@@H](O)c1ccccc1
• InChI: InChI=1S/2C12H10ClF3N4OS.C8H8O3/c2*1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;9-7(8(10)11)6-4-2-1-3-5-6/h2*2-5H,17H2,1H3,(H,18,20,21);1-5,7,9H,(H,10,11)/t2*5-;7-/m110/s1
• InChIKey: CRCWYTWUCKWYCE-BHWZBTFTSA-N
• XLogP: 5.72
• TPSA: 223.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate (CID 169424510) is 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate.

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

The canonical SMILES for 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate is C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H]([NH3+])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-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate?

The InChIKey is CRCWYTWUCKWYCE-BHWZBTFTSA-N. The full InChI is InChI=1S/2C12H10ClF3N4OS.C8H8O3/c2*1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;9-7(8(10)11)6-4-2-1-3-5-6/h2*2-5H,17H2,1H3,(H,18,20,21);1-5,7,9H,(H,10,11)/t2*5-;7-/m110/s1.

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

2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate has a molecular weight of 853.65 g/mol, XLogP of 5.72, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 169424510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).