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

C26H27F3N4O3S — CID 86305639

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

4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86305639) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 86305639
• Molecular Formula: C26H27F3N4O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: 4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: C=C(C)c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C26H27F3N4O3S/c1-14(2)15-9-16(11-17(10-15)32-23-30-8-6-20(33-23)26(27,28)29)19-12-31-22(37-19)25(36)7-5-18(21(34)35)24(3,4)13-25/h6,8-12,18,36H,1,5,7,13H2,2-4H3,(H,34,35)(H,30,32,33)
• InChIKey: OTPZRHCOYFZPES-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 86305639) is 4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is C=C(C)c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)c1.

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

The InChIKey is OTPZRHCOYFZPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-14(2)15-9-16(11-17(10-15)32-23-30-8-6-20(33-23)26(27,28)29)19-12-31-22(37-19)25(36)7-5-18(21(34)35)24(3,4)13-25/h6,8-12,18,36H,1,5,7,13H2,2-4H3,(H,34,35)(H,30,32,33).

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

4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 532.59 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2,2-dimethyl-4-[5-[3-prop-1-en-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86305639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).