2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid

C29H27F3N4O3S — CID 67258196

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

2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid (PubChem CID 67258196) has the molecular formula C29H27F3N4O3S and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid
• PubChem CID: 67258196
• Molecular Formula: C29H27F3N4O3S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.18
• IUPAC Name: 2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(c4ccc(CC(=O)O)cc4)CC3)s2)c1
• InChI: InChI=1S/C29H27F3N4O3S/c1-17-12-21(15-22(13-17)35-27-33-11-8-24(36-27)29(30,31)32)23-16-34-26(40-23)28(39)9-6-20(7-10-28)19-4-2-18(3-5-19)14-25(37)38/h2-5,8,11-13,15-16,20,39H,6-7,9-10,14H2,1H3,(H,37,38)(H,33,35,36)
• InChIKey: UZDIZLKONMNSGT-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid (CID 67258196) is 2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(c4ccc(CC(=O)O)cc4)CC3)s2)c1.

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

The InChIKey is UZDIZLKONMNSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3S/c1-17-12-21(15-22(13-17)35-27-33-11-8-24(36-27)29(30,31)32)23-16-34-26(40-23)28(39)9-6-20(7-10-28)19-4-2-18(3-5-19)14-25(37)38/h2-5,8,11-13,15-16,20,39H,6-7,9-10,14H2,1H3,(H,37,38)(H,33,35,36).

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

2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid has a molecular weight of 568.62 g/mol, XLogP of 6.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid is sourced from PubChem (CID 67258196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).