(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C23H23F3N4O3S — CID 67258934

About (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67258934) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 67258934
• Molecular Formula: C23H23F3N4O3S
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.14
• IUPAC Name: (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)[C@@H](C)C3)s2)c1
• InChI: InChI=1S/C23H23F3N4O3S/c1-12-7-14(9-15(8-12)29-21-27-6-4-18(30-21)23(24,25)26)17-11-28-20(34-17)22(33)5-3-16(19(31)32)13(2)10-22/h4,6-9,11,13,16,33H,3,5,10H2,1-2H3,(H,31,32)(H,27,29,30)/t13-,16+,22-/m0/s1
• InChIKey: WZLQCTNWBQINDW-IATAILRESA-N
• XLogP: 5.38
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 67258934) is (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)[C@@H](C)C3)s2)c1.

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

The InChIKey is WZLQCTNWBQINDW-IATAILRESA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-12-7-14(9-15(8-12)29-21-27-6-4-18(30-21)23(24,25)26)17-11-28-20(34-17)22(33)5-3-16(19(31)32)13(2)10-22/h4,6-9,11,13,16,33H,3,5,10H2,1-2H3,(H,31,32)(H,27,29,30)/t13-,16+,22-/m0/s1.

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

(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 492.52 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67258934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).