N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide

C25H25F5N6O4 — CID 118377868

About N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 118377868) has the molecular formula C25H25F5N6O4 and a molecular weight of 568.50 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide
• PubChem CID: 118377868
• Molecular Formula: C25H25F5N6O4
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide
• SMILES: COc1ncc(C(C)(O)COc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
• InChI: InChI=1S/C25H25F5N6O4/c1-24(38,13-40-18-6-9-31-21(33-18)25(28,29)30)15-12-32-22(39-2)34-19(15)14-7-10-36(11-8-14)23(37)35-20-16(26)4-3-5-17(20)27/h3-6,9,12,14,38H,7-8,10-11,13H2,1-2H3,(H,35,37)
• InChIKey: ZMMSAISYAJNORW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 122.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide (CID 118377868) is N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide is COc1ncc(C(C)(O)COc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.

What is the InChIKey of N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide?

The InChIKey is ZMMSAISYAJNORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N6O4/c1-24(38,13-40-18-6-9-31-21(33-18)25(28,29)30)15-12-32-22(39-2)34-19(15)14-7-10-36(11-8-14)23(37)35-20-16(26)4-3-5-17(20)27/h3-6,9,12,14,38H,7-8,10-11,13H2,1-2H3,(H,35,37).

What are the key properties of N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide?

N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 568.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118377868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).