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

C32H27Cl2F6N8O5S2- — CID 163496443

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

bis(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate (PubChem CID 163496443) has the molecular formula C32H27Cl2F6N8O5S2- and a molecular weight of 852.65 g/mol. Its IUPAC name is bis(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: bis(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate
• PubChem CID: 163496443
• Molecular Formula: C32H27Cl2F6N8O5S2-
• Molecular Weight: 852.65 g/mol
• Exact Mass: 851.08
• IUPAC Name: bis(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(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](N)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)/p-1/t2*5-;7-/m110/s1
• InChIKey: CRCWYTWUCKWYCE-BHWZBTFTSA-M
• XLogP: 6.43
• TPSA: 222.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of bis(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 bis(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate (CID 163496443) is bis(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 bis(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 bis(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(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](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 bis(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate?

The InChIKey is CRCWYTWUCKWYCE-BHWZBTFTSA-M. 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)/p-1/t2*5-;7-/m110/s1.

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

bis(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 852.65 g/mol, XLogP of 6.43, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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 163496443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).