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

C29H32F3N5O4S — CID 123695480

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

4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 123695480) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is 4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 123695480
• Molecular Formula: C29H32F3N5O4S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.21
• IUPAC Name: 4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(NC(=O)C4CCC(C(=O)O)CC4)CC3)s2)c1
• InChI: InChI=1S/C29H32F3N5O4S/c1-16-12-19(14-21(13-16)36-27-33-11-8-23(37-27)29(30,31)32)22-15-34-26(42-22)28(41)9-6-20(7-10-28)35-24(38)17-2-4-18(5-3-17)25(39)40/h8,11-15,17-18,20,41H,2-7,9-10H2,1H3,(H,35,38)(H,39,40)(H,33,36,37)
• InChIKey: IYVLZYTUFWAPPE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 137.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 123695480) is 4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(NC(=O)C4CCC(C(=O)O)CC4)CC3)s2)c1.

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

The InChIKey is IYVLZYTUFWAPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-16-12-19(14-21(13-16)36-27-33-11-8-23(37-27)29(30,31)32)22-15-34-26(42-22)28(41)9-6-20(7-10-28)35-24(38)17-2-4-18(5-3-17)25(39)40/h8,11-15,17-18,20,41H,2-7,9-10H2,1H3,(H,35,38)(H,39,40)(H,33,36,37).

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

4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 603.67 g/mol, XLogP of 5.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123695480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).