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

C44H40F6N10O2S2 — CID 158827506

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

4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile (PubChem CID 158827506) has the molecular formula C44H40F6N10O2S2 and a molecular weight of 918.99 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile
• PubChem CID: 158827506
• Molecular Formula: C44H40F6N10O2S2
• Molecular Weight: 918.99 g/mol
• Exact Mass: 918.27
• IUPAC Name: 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C#N)CC3)s2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C#N)CC3)s2)c1
• InChI: InChI=1S/2C22H20F3N5OS/c2*1-13-8-15(10-16(9-13)29-20-27-7-4-18(30-20)22(23,24)25)17-12-28-19(32-17)21(31)5-2-14(11-26)3-6-21/h2*4,7-10,12,14,31H,2-3,5-6H2,1H3,(H,27,29,30)
• InChIKey: IWQBYTTXIABOME-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 189.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.99
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile (CID 158827506) is 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile.

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

The canonical SMILES for 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C#N)CC3)s2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C#N)CC3)s2)c1.

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

The InChIKey is IWQBYTTXIABOME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20F3N5OS/c2*1-13-8-15(10-16(9-13)29-20-27-7-4-18(30-20)22(23,24)25)17-12-28-19(32-17)21(31)5-2-14(11-26)3-6-21/h2*4,7-10,12,14,31H,2-3,5-6H2,1H3,(H,27,29,30).

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

4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 918.99 g/mol, XLogP of 11.14, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 158827506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).