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

C32H36F5N7O3 — CID 118378095

IUPAC4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)N1CCC(NC(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)CC1
InChIInChI=1S/C32H36F5N7O3/c1-19-38-17-23(29(39-19)21-9-13-44(14-10-21)31(46)42-30-24(33)5-3-6-25(30)34)26(40-22-11-15-43(16-12-22)20(2)45)18-47-28-8-4-7-27(41-28)32(35,36)37/h3-8,17,21-22,26,40H,9-16,18H2,1-2H3,(H,42,46)
InChIKeyKBUFXGDHKVCAHL-UHFFFAOYSA-N
MW661.68 g/mol
LogP5.61
Rot. Bonds8

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

4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378095) has the molecular formula C32H36F5N7O3 and a molecular weight of 661.68 g/mol. Its IUPAC name is 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118378095
Molecular FormulaC32H36F5N7O3
Molecular Weight661.68 g/mol
Exact Mass661.28
IUPAC Name4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)N1CCC(NC(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)CC1
InChIInChI=1S/C32H36F5N7O3/c1-19-38-17-23(29(39-19)21-9-13-44(14-10-21)31(46)42-30-24(33)5-3-6-25(30)34)26(40-22-11-15-43(16-12-22)20(2)45)18-47-28-8-4-7-27(41-28)32(35,36)37/h3-8,17,21-22,26,40H,9-16,18H2,1-2H3,(H,42,46)
InChIKeyKBUFXGDHKVCAHL-UHFFFAOYSA-N
XLogP5.61
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.68
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378095) is 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CC(=O)N1CCC(NC(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)CC1.
What is the InChIKey of 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is KBUFXGDHKVCAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F5N7O3/c1-19-38-17-23(29(39-19)21-9-13-44(14-10-21)31(46)42-30-24(33)5-3-6-25(30)34)26(40-22-11-15-43(16-12-22)20(2)45)18-47-28-8-4-7-27(41-28)32(35,36)37/h3-8,17,21-22,26,40H,9-16,18H2,1-2H3,(H,42,46).
What are the key properties of 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 661.68 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118378095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).