2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol

C22H15F5N4OS — CID 67432011

About 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol

2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol (PubChem CID 67432011) has the molecular formula C22H15F5N4OS and a molecular weight of 478.45 g/mol. Its IUPAC name is 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
• PubChem CID: 67432011
• Molecular Formula: C22H15F5N4OS
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.09
• IUPAC Name: 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
• SMILES: OC(c1ccccc1)(c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1)C(F)F
• InChI: InChI=1S/C22H15F5N4OS/c23-18(24)21(32,14-6-2-1-3-7-14)19-29-12-16(33-19)13-5-4-8-15(11-13)30-20-28-10-9-17(31-20)22(25,26)27/h1-12,18,32H,(H,28,30,31)
• InChIKey: CITGAORJQJJRHQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The IUPAC name of 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol (CID 67432011) is 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol.

What is the SMILES notation for 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The canonical SMILES for 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol is OC(c1ccccc1)(c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1)C(F)F.

What is the InChIKey of 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The InChIKey is CITGAORJQJJRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4OS/c23-18(24)21(32,14-6-2-1-3-7-14)19-29-12-16(33-19)13-5-4-8-15(11-13)30-20-28-10-9-17(31-20)22(25,26)27/h1-12,18,32H,(H,28,30,31).

What are the key properties of 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol has a molecular weight of 478.45 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 67432011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).