4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C32H36F5N7O4 — CID 118378000

IUPAC4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)N1CCN(CC(O)(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)CC1
InChIInChI=1S/C32H36F5N7O4/c1-20-38-17-23(28(39-20)22-9-11-44(12-10-22)30(46)41-29-24(33)5-3-6-25(29)34)31(47,18-42-13-15-43(16-14-42)21(2)45)19-48-27-8-4-7-26(40-27)32(35,36)37/h3-8,17,22,47H,9-16,18-19H2,1-2H3,(H,41,46)
InChIKeyHQSYBGXCUKPSQP-UHFFFAOYSA-N
MW677.68 g/mol
LogP4.32
Rot. Bonds8

About 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378000) has the molecular formula C32H36F5N7O4 and a molecular weight of 677.68 g/mol. Its IUPAC name is 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118378000
Molecular FormulaC32H36F5N7O4
Molecular Weight677.68 g/mol
Exact Mass677.27
IUPAC Name4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)N1CCN(CC(O)(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)CC1
InChIInChI=1S/C32H36F5N7O4/c1-20-38-17-23(28(39-20)22-9-11-44(12-10-22)30(46)41-29-24(33)5-3-6-25(29)34)31(47,18-42-13-15-43(16-14-42)21(2)45)19-48-27-8-4-7-26(40-27)32(35,36)37/h3-8,17,22,47H,9-16,18-19H2,1-2H3,(H,41,46)
InChIKeyHQSYBGXCUKPSQP-UHFFFAOYSA-N
XLogP4.32
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.68
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378000) is 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CC(=O)N1CCN(CC(O)(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)CC1.
What is the InChIKey of 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is HQSYBGXCUKPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F5N7O4/c1-20-38-17-23(28(39-20)22-9-11-44(12-10-22)30(46)41-29-24(33)5-3-6-25(29)34)31(47,18-42-13-15-43(16-14-42)21(2)45)19-48-27-8-4-7-26(40-27)32(35,36)37/h3-8,17,22,47H,9-16,18-19H2,1-2H3,(H,41,46).
What are the key properties of 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 677.68 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4-acetylpiperazin-1-yl)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118378000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).