1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C22H22F3N5O2S — CID 58456389

About 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 58456389) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 58456389
• Molecular Formula: C22H22F3N5O2S
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.14
• IUPAC Name: 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1
• InChI: InChI=1S/C22H22F3N5O2S/c1-13-9-15(11-16(10-13)28-20-26-6-3-18(29-20)22(23,24)25)17-12-27-19(33-17)21(32)4-7-30(8-5-21)14(2)31/h3,6,9-12,32H,4-5,7-8H2,1-2H3,(H,26,28,29)
• InChIKey: WHRFSIKBRZOEOB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 58456389) is 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1.

What is the InChIKey of 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is WHRFSIKBRZOEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-13-9-15(11-16(10-13)28-20-26-6-3-18(29-20)22(23,24)25)17-12-27-19(33-17)21(32)4-7-30(8-5-21)14(2)31/h3,6,9-12,32H,4-5,7-8H2,1-2H3,(H,26,28,29).

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

1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 477.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58456389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).