N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide

C26H22F5N7O2S — CID 118378139

About N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 118378139) has the molecular formula C26H22F5N7O2S and a molecular weight of 591.57 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide
• PubChem CID: 118378139
• Molecular Formula: C26H22F5N7O2S
• Molecular Weight: 591.57 g/mol
• Exact Mass: 591.15
• IUPAC Name: N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide
• SMILES: CSc1nc(C)c(-c2ncc(-c3ccnc(C(F)(F)F)n3)o2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
• InChI: InChI=1S/C26H22F5N7O2S/c1-13-19(22-33-12-18(40-22)17-6-9-32-23(35-17)26(29,30)31)20(36-24(34-13)41-2)14-7-10-38(11-8-14)25(39)37-21-15(27)4-3-5-16(21)28/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,37,39)
• InChIKey: SEZBSMYYBNIDKN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 109.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide (CID 118378139) is N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide is CSc1nc(C)c(-c2ncc(-c3ccnc(C(F)(F)F)n3)o2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.

What is the InChIKey of N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide?

The InChIKey is SEZBSMYYBNIDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N7O2S/c1-13-19(22-33-12-18(40-22)17-6-9-32-23(35-17)26(29,30)31)20(36-24(34-13)41-2)14-7-10-38(11-8-14)25(39)37-21-15(27)4-3-5-16(21)28/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,37,39).

What are the key properties of N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide?

N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 591.57 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118378139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).