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

C28H26ClF3N6O2S — CID 67432270

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

N-(5-chloro-2-methylphenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 67432270) has the molecular formula C28H26ClF3N6O2S and a molecular weight of 603.07 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
• PubChem CID: 67432270
• Molecular Formula: C28H26ClF3N6O2S
• Molecular Weight: 603.07 g/mol
• Exact Mass: 602.15
• IUPAC Name: N-(5-chloro-2-methylphenyl)-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)Nc4cc(Cl)ccc4C)CC3)s2)c1
• InChI: InChI=1S/C28H26ClF3N6O2S/c1-16-11-18(13-20(12-16)35-25-33-8-5-23(37-25)28(30,31)32)22-15-34-24(41-22)27(40)6-9-38(10-7-27)26(39)36-21-14-19(29)4-3-17(21)2/h3-5,8,11-15,40H,6-7,9-10H2,1-2H3,(H,36,39)(H,33,35,37)
• InChIKey: FHMLFVMVPSIZNT-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.07
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 67432270) is N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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)Nc4cc(Cl)ccc4C)CC3)s2)c1.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-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 FHMLFVMVPSIZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O2S/c1-16-11-18(13-20(12-16)35-25-33-8-5-23(37-25)28(30,31)32)22-15-34-24(41-22)27(40)6-9-38(10-7-27)26(39)36-21-14-19(29)4-3-17(21)2/h3-5,8,11-15,40H,6-7,9-10H2,1-2H3,(H,36,39)(H,33,35,37).

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

N-(5-chloro-2-methylphenyl)-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 603.07 g/mol, XLogP of 7.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-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 67432270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).