ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate

C26H28F4N4O3S — CID 90170078

About ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate

ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate (PubChem CID 90170078) has the molecular formula C26H28F4N4O3S and a molecular weight of 552.59 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate
• PubChem CID: 90170078
• Molecular Formula: C26H28F4N4O3S
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.18
• IUPAC Name: ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(C(O)(CF)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1
• InChI: InChI=1S/C26H28F4N4O3S/c1-3-37-22(35)16-4-6-18(7-5-16)25(36,14-27)23-32-13-20(38-23)17-10-15(2)11-19(12-17)33-24-31-9-8-21(34-24)26(28,29)30/h8-13,16,18,36H,3-7,14H2,1-2H3,(H,31,33,34)
• InChIKey: KYUGPJRHAAANTN-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate (CID 90170078) is ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(O)(CF)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1.

What is the InChIKey of ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate?

The InChIKey is KYUGPJRHAAANTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O3S/c1-3-37-22(35)16-4-6-18(7-5-16)25(36,14-27)23-32-13-20(38-23)17-10-15(2)11-19(12-17)33-24-31-9-8-21(34-24)26(28,29)30/h8-13,16,18,36H,3-7,14H2,1-2H3,(H,31,33,34).

What are the key properties of ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate?

ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90170078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).