N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide

C25H22F7N5O2 — CID 118377936

About N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 118377936) has the molecular formula C25H22F7N5O2 and a molecular weight of 557.47 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
• PubChem CID: 118377936
• Molecular Formula: C25H22F7N5O2
• Molecular Weight: 557.47 g/mol
• Exact Mass: 557.17
• IUPAC Name: N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
• SMILES: Cc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
• InChI: InChI=1S/C25H22F7N5O2/c1-14-33-12-16(24(28,29)13-39-20-7-3-6-19(35-20)25(30,31)32)21(34-14)15-8-10-37(11-9-15)23(38)36-22-17(26)4-2-5-18(22)27/h2-7,12,15H,8-11,13H2,1H3,(H,36,38)
• InChIKey: UNKWFAHVPBSIRX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (CID 118377936) is N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is Cc1ncc(C(F)(F)COc2cccc(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-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?

The InChIKey is UNKWFAHVPBSIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7N5O2/c1-14-33-12-16(24(28,29)13-39-20-7-3-6-19(35-20)25(30,31)32)21(34-14)15-8-10-37(11-9-15)23(38)36-22-17(26)4-2-5-18(22)27/h2-7,12,15H,8-11,13H2,1H3,(H,36,38).

What are the key properties of N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?

N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 557.47 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118377936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).