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

C31H34F5N7O5 — CID 118378036

IUPAC4-[5-[1-(3-acetamidopropanoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)NCCC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C31H34F5N7O5/c1-18-38-15-21(27(40-18)20-10-13-43(14-11-20)29(46)42-28-22(32)5-3-6-23(28)33)30(47,16-39-25(45)9-12-37-19(2)44)17-48-26-8-4-7-24(41-26)31(34,35)36/h3-8,15,20,47H,9-14,16-17H2,1-2H3,(H,37,44)(H,39,45)(H,42,46)
InChIKeyRMCLHRNCNLMYDI-UHFFFAOYSA-N
MW679.65 g/mol
LogP3.80
Rot. Bonds11

About 4-[5-[1-(3-acetamidopropanoylamino)-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-(3-acetamidopropanoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378036) has the molecular formula C31H34F5N7O5 and a molecular weight of 679.65 g/mol. Its IUPAC name is 4-[5-[1-(3-acetamidopropanoylamino)-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-(3-acetamidopropanoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118378036
Molecular FormulaC31H34F5N7O5
Molecular Weight679.65 g/mol
Exact Mass679.25
IUPAC Name4-[5-[1-(3-acetamidopropanoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)NCCC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C31H34F5N7O5/c1-18-38-15-21(27(40-18)20-10-13-43(14-11-20)29(46)42-28-22(32)5-3-6-23(28)33)30(47,16-39-25(45)9-12-37-19(2)44)17-48-26-8-4-7-24(41-26)31(34,35)36/h3-8,15,20,47H,9-14,16-17H2,1-2H3,(H,37,44)(H,39,45)(H,42,46)
InChIKeyRMCLHRNCNLMYDI-UHFFFAOYSA-N
XLogP3.80
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.65
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 156058520
US10633389, Example 67-1
CID 85472932
US10633389, Example 71-1
CID 85472934
2-(5-(2-methyl-4-(((1S,2S)-2-(5-(trifluoromethyl)pyridin-2-yl)cyclopropyl)methoxy) pyrimidin-5-yl)pyridin-2-yl)propan-2-ol
CID 90182177
US10633389, Example 613-1a
CID 118881317
US10633389, Example 654-1a
CID 118881346
2-(((3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl)oxy)-5-(4-((2-(2-hydroxypropan-2-yl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118979178
US10167279, Example 254
CID 134609716
2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)piperidin-4-yl)oxy)-5-(4-((2-(2-hydroxypropan-2-yl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 121247142
US10633389, Example 60-1
CID 85472687
US10633389, Example 503-1a
CID 118881212
US10633389, Example 541-1a
CID 118881242

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(3-acetamidopropanoylamino)-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-(3-acetamidopropanoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378036) is 4-[5-[1-(3-acetamidopropanoylamino)-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-(3-acetamidopropanoylamino)-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-(3-acetamidopropanoylamino)-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)NCCC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of 4-[5-[1-(3-acetamidopropanoylamino)-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 RMCLHRNCNLMYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N7O5/c1-18-38-15-21(27(40-18)20-10-13-43(14-11-20)29(46)42-28-22(32)5-3-6-23(28)33)30(47,16-39-25(45)9-12-37-19(2)44)17-48-26-8-4-7-24(41-26)31(34,35)36/h3-8,15,20,47H,9-14,16-17H2,1-2H3,(H,37,44)(H,39,45)(H,42,46).
What are the key properties of 4-[5-[1-(3-acetamidopropanoylamino)-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-(3-acetamidopropanoylamino)-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 679.65 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(3-acetamidopropanoylamino)-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 118378036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).