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

C28H29F3N6O2S — CID 140599020

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

1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile (PubChem CID 140599020) has the molecular formula C28H29F3N6O2S and a molecular weight of 570.64 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile
• PubChem CID: 140599020
• Molecular Formula: C28H29F3N6O2S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.20
• IUPAC Name: 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)N4CCCCC4C#N)CC3)s2)c1
• InChI: InChI=1S/C28H29F3N6O2S/c1-17-12-19(14-20(13-17)35-26-33-10-7-23(36-26)28(29,30)31)22-16-34-25(40-22)27(39)8-5-18(6-9-27)24(38)37-11-3-2-4-21(37)15-32/h7,10,12-14,16,18,21,39H,2-6,8-9,11H2,1H3,(H,33,35,36)
• InChIKey: KMBKHARTXNTLDI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile (CID 140599020) is 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile.

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

The canonical SMILES for 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)N4CCCCC4C#N)CC3)s2)c1.

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

The InChIKey is KMBKHARTXNTLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2S/c1-17-12-19(14-20(13-17)35-26-33-10-7-23(36-26)28(29,30)31)22-16-34-25(40-22)27(39)8-5-18(6-9-27)24(38)37-11-3-2-4-21(37)15-32/h7,10,12-14,16,18,21,39H,2-6,8-9,11H2,1H3,(H,33,35,36).

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

1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile has a molecular weight of 570.64 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarbonyl]piperidine-2-carbonitrile is sourced from PubChem (CID 140599020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).