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

C23H24F3N5O3S — CID 67432985

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

2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone (PubChem CID 67432985) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone
• PubChem CID: 67432985
• Molecular Formula: C23H24F3N5O3S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CCCN(C(=O)CO)CC3)s2)c1
• InChI: InChI=1S/C23H24F3N5O3S/c1-14-9-15(11-16(10-14)29-21-27-6-3-18(30-21)23(24,25)26)17-12-28-20(35-17)22(34)4-2-7-31(8-5-22)19(33)13-32/h3,6,9-12,32,34H,2,4-5,7-8,13H2,1H3,(H,27,29,30)/t22-/m0/s1
• InChIKey: KWCNSLFDOTYMGA-QFIPXVFZSA-N
• XLogP: 3.86
• TPSA: 111.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone (CID 67432985) is 2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone.

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

The canonical SMILES for 2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CCCN(C(=O)CO)CC3)s2)c1.

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

The InChIKey is KWCNSLFDOTYMGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-14-9-15(11-16(10-14)29-21-27-6-3-18(30-21)23(24,25)26)17-12-28-20(35-17)22(34)4-2-7-31(8-5-22)19(33)13-32/h3,6,9-12,32,34H,2,4-5,7-8,13H2,1H3,(H,27,29,30)/t22-/m0/s1.

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

2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone has a molecular weight of 507.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 67432985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).