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

C28H24F3N7O2S — CID 67432118

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

N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 67432118) has the molecular formula C28H24F3N7O2S and a molecular weight of 579.61 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
• PubChem CID: 67432118
• Molecular Formula: C28H24F3N7O2S
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(C(=O)Nc4ccc(C#N)cc4)CC3)s2)c1
• InChI: InChI=1S/C28H24F3N7O2S/c1-17-12-19(14-21(13-17)35-25-33-9-6-23(37-25)28(29,30)31)22-16-34-24(41-22)27(40)7-10-38(11-8-27)26(39)36-20-4-2-18(15-32)3-5-20/h2-6,9,12-14,16,40H,7-8,10-11H2,1H3,(H,36,39)(H,33,35,37)
• InChIKey: UNZVBZPBQCOZDF-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 127.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 67432118) is N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

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

The canonical SMILES for N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(C(=O)Nc4ccc(C#N)cc4)CC3)s2)c1.

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

The InChIKey is UNZVBZPBQCOZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2S/c1-17-12-19(14-21(13-17)35-25-33-9-6-23(37-25)28(29,30)31)22-16-34-24(41-22)27(40)7-10-38(11-8-27)26(39)36-20-4-2-18(15-32)3-5-20/h2-6,9,12-14,16,40H,7-8,10-11H2,1H3,(H,36,39)(H,33,35,37).

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

N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyanophenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67432118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).