2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide

C21H19F6N5O2S2 — CID 87400833

About 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide

2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide (PubChem CID 87400833) has the molecular formula C21H19F6N5O2S2 and a molecular weight of 551.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide
• PubChem CID: 87400833
• Molecular Formula: C21H19F6N5O2S2
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.09
• IUPAC Name: 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(NS(=O)(=O)CC(F)(F)F)CCC3)s2)c1
• InChI: InChI=1S/C21H19F6N5O2S2/c1-12-7-13(9-14(8-12)30-18-28-6-3-16(31-18)21(25,26)27)15-10-29-17(35-15)19(4-2-5-19)32-36(33,34)11-20(22,23)24/h3,6-10,32H,2,4-5,11H2,1H3,(H,28,30,31)
• InChIKey: PJATZSAMPJUDFI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide?

The IUPAC name of 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide (CID 87400833) is 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide?

The canonical SMILES for 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(NS(=O)(=O)CC(F)(F)F)CCC3)s2)c1.

What is the InChIKey of 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide?

The InChIKey is PJATZSAMPJUDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N5O2S2/c1-12-7-13(9-14(8-12)30-18-28-6-3-16(31-18)21(25,26)27)15-10-29-17(35-15)19(4-2-5-19)32-36(33,34)11-20(22,23)24/h3,6-10,32H,2,4-5,11H2,1H3,(H,28,30,31).

What are the key properties of 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide?

2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide has a molecular weight of 551.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutyl]ethanesulfonamide is sourced from PubChem (CID 87400833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).