1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone

C33H38F5N7O2 — CID 144611147

About 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone

1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone (PubChem CID 144611147) has the molecular formula C33H38F5N7O2 and a molecular weight of 659.70 g/mol. Its IUPAC name is 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone
• PubChem CID: 144611147
• Molecular Formula: C33H38F5N7O2
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.30
• IUPAC Name: 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone
• SMILES: C=C(Nc1c(F)cccc1F)N1CCC(c2nc(C)ncc2C(COc2cccc(C(F)(F)F)n2)NC2CCN(C(C)=O)CC2)CC1
• InChI: InChI=1S/C33H38F5N7O2/c1-20-39-18-25(31(40-20)23-10-14-44(15-11-23)21(2)41-32-26(34)6-4-7-27(32)35)28(42-24-12-16-45(17-13-24)22(3)46)19-47-30-9-5-8-29(43-30)33(36,37)38/h4-9,18,23-24,28,41-42H,2,10-17,19H2,1,3H3
• InChIKey: JRGFNOKRYCBSAL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone (CID 144611147) is 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone is C=C(Nc1c(F)cccc1F)N1CCC(c2nc(C)ncc2C(COc2cccc(C(F)(F)F)n2)NC2CCN(C(C)=O)CC2)CC1.

What is the InChIKey of 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone?

The InChIKey is JRGFNOKRYCBSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F5N7O2/c1-20-39-18-25(31(40-20)23-10-14-44(15-11-23)21(2)41-32-26(34)6-4-7-27(32)35)28(42-24-12-16-45(17-13-24)22(3)46)19-47-30-9-5-8-29(43-30)33(36,37)38/h4-9,18,23-24,28,41-42H,2,10-17,19H2,1,3H3.

What are the key properties of 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone?

1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone has a molecular weight of 659.70 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[4-[1-[1-(2,6-difluoroanilino)ethenyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 144611147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).