4-[5-[1-(2-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 118378037

IUPAC4-[5-[1-(2-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)NC(C)C(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C31H34F5N7O5/c1-17(39-19(3)44)28(45)38-15-30(47,16-48-25-9-5-8-24(41-25)31(34,35)36)21-14-37-18(2)40-26(21)20-10-12-43(13-11-20)29(46)42-27-22(32)6-4-7-23(27)33/h4-9,14,17,20,47H,10-13,15-16H2,1-3H3,(H,38,45)(H,39,44)(H,42,46)
InChIKeyIFGYAZSXPHFNGN-UHFFFAOYSA-N
MW679.65 g/mol
LogP3.80
Rot. Bonds10

About 4-[5-[1-(2-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-(2-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 118378037) has the molecular formula C31H34F5N7O5 and a molecular weight of 679.65 g/mol. Its IUPAC name is 4-[5-[1-(2-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-(2-acetamidopropanoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118378037
Molecular FormulaC31H34F5N7O5
Molecular Weight679.65 g/mol
Exact Mass679.25
IUPAC Name4-[5-[1-(2-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)NC(C)C(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C31H34F5N7O5/c1-17(39-19(3)44)28(45)38-15-30(47,16-48-25-9-5-8-24(41-25)31(34,35)36)21-14-37-18(2)40-26(21)20-10-12-43(13-11-20)29(46)42-27-22(32)6-4-7-23(27)33/h4-9,14,17,20,47H,10-13,15-16H2,1-3H3,(H,38,45)(H,39,44)(H,42,46)
InChIKeyIFGYAZSXPHFNGN-UHFFFAOYSA-N
XLogP3.80
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-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-(2-acetamidopropanoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378037) is 4-[5-[1-(2-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-(2-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-(2-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)NC(C)C(=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-(2-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 IFGYAZSXPHFNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N7O5/c1-17(39-19(3)44)28(45)38-15-30(47,16-48-25-9-5-8-24(41-25)31(34,35)36)21-14-37-18(2)40-26(21)20-10-12-43(13-11-20)29(46)42-27-22(32)6-4-7-23(27)33/h4-9,14,17,20,47H,10-13,15-16H2,1-3H3,(H,38,45)(H,39,44)(H,42,46).
What are the key properties of 4-[5-[1-(2-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-(2-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, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2-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 118378037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).