2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

C22H16F9N5O2S — CID 167323015

About 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (PubChem CID 167323015) has the molecular formula C22H16F9N5O2S and a molecular weight of 585.45 g/mol. Its IUPAC name is 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 167323015
• Molecular Formula: C22H16F9N5O2S
• Molecular Weight: 585.45 g/mol
• Exact Mass: 585.09
• IUPAC Name: 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-c1ncc(C(=O)N(C)CC(F)(F)F)s1
• InChI: InChI=1S/C22H16F9N5O2S/c1-10(35-17(37)11-5-12(21(26,27)28)7-13(6-11)22(29,30)31)15-16(33-4-3-32-15)18-34-8-14(39-18)19(38)36(2)9-20(23,24)25/h3-8,10H,9H2,1-2H3,(H,35,37)
• InChIKey: CHXSXHRACJQHIR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (CID 167323015) is 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-c1ncc(C(=O)N(C)CC(F)(F)F)s1.

What is the InChIKey of 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is CHXSXHRACJQHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F9N5O2S/c1-10(35-17(37)11-5-12(21(26,27)28)7-13(6-11)22(29,30)31)15-16(33-4-3-32-15)18-34-8-14(39-18)19(38)36(2)9-20(23,24)25/h3-8,10H,9H2,1-2H3,(H,35,37).

What are the key properties of 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?

2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 585.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167323015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).