4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C24H23F5N4O3S — CID 71023408

About 4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 71023408) has the molecular formula C24H23F5N4O3S and a molecular weight of 542.53 g/mol. Its IUPAC name is 4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71023408
• Molecular Formula: C24H23F5N4O3S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.14
• IUPAC Name: 4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
• SMILES: CC(O)(c1ncc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(C(F)F)c2)s1)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C24H23F5N4O3S/c1-23(36,15-4-2-12(3-5-15)20(34)35)21-31-11-17(37-21)13-8-14(19(25)26)10-16(9-13)32-22-30-7-6-18(33-22)24(27,28)29/h6-12,15,19,36H,2-5H2,1H3,(H,34,35)(H,30,32,33)
• InChIKey: CHEAWEQNYGMNIW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 71023408) is 4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is CC(O)(c1ncc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(C(F)F)c2)s1)C1CCC(C(=O)O)CC1.

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

The InChIKey is CHEAWEQNYGMNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O3S/c1-23(36,15-4-2-12(3-5-15)20(34)35)21-31-11-17(37-21)13-8-14(19(25)26)10-16(9-13)32-22-30-7-6-18(33-22)24(27,28)29/h6-12,15,19,36H,2-5H2,1H3,(H,34,35)(H,30,32,33).

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

4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 542.53 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71023408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).