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

C25H21F3N4O4S — CID 67258938

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

2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid (PubChem CID 67258938) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid
• PubChem CID: 67258938
• Molecular Formula: C25H21F3N4O4S
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.12
• IUPAC Name: 2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(OCC(=O)O)cc3)s2)c1
• InChI: InChI=1S/C25H21F3N4O4S/c1-14-9-15(11-17(10-14)31-23-29-8-7-20(32-23)25(26,27)28)19-12-30-22(37-19)24(2,35)16-3-5-18(6-4-16)36-13-21(33)34/h3-12,35H,13H2,1-2H3,(H,33,34)(H,29,31,32)
• InChIKey: NKVWZRUVWKTFJT-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid (CID 67258938) is 2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(OCC(=O)O)cc3)s2)c1.

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

The InChIKey is NKVWZRUVWKTFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-14-9-15(11-17(10-14)31-23-29-8-7-20(32-23)25(26,27)28)19-12-30-22(37-19)24(2,35)16-3-5-18(6-4-16)36-13-21(33)34/h3-12,35H,13H2,1-2H3,(H,33,34)(H,29,31,32).

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

2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid has a molecular weight of 530.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 67258938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).