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

C23H23F3N4O3S — CID 67430956

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

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67430956) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 67430956
• Molecular Formula: C23H23F3N4O3S
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.14
• IUPAC Name: cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: CC1(C)C[C@@](O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC[C@@H]1C(=O)O
• InChI: InChI=1S/C23H23F3N4O3S/c1-21(2)12-22(33,8-6-15(21)18(31)32)19-28-11-16(34-19)13-4-3-5-14(10-13)29-20-27-9-7-17(30-20)23(24,25)26/h3-5,7,9-11,15,33H,6,8,12H2,1-2H3,(H,31,32)(H,27,29,30)/t15-,22-/m1/s1
• InChIKey: PATJOXRVLICVTI-IVZQSRNASA-N
• XLogP: 5.46
• 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	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 67430956) is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is CC1(C)C[C@@](O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC[C@@H]1C(=O)O.

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

The InChIKey is PATJOXRVLICVTI-IVZQSRNASA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-21(2)12-22(33,8-6-15(21)18(31)32)19-28-11-16(34-19)13-4-3-5-14(10-13)29-20-27-9-7-17(30-20)23(24,25)26/h3-5,7,9-11,15,33H,6,8,12H2,1-2H3,(H,31,32)(H,27,29,30)/t15-,22-/m1/s1.

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

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[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 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67430956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).