2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide

C25H28F4N2O6 — CID 118665613

IUPAC2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide
SMILESCC(C)(O)COc1ccc(C(N)=O)c(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1
InChIInChI=1S/C25H28F4N2O6/c1-24(2,34)14-35-17-7-8-18(23(30)33)21(12-17)36-20-9-10-31(13-19(20)26)22(32)11-15-3-5-16(6-4-15)37-25(27,28)29/h3-8,12,19-20,34H,9-11,13-14H2,1-2H3,(H2,30,33)/t19-,20?/m1/s1
InChIKeyAUTGNDRENPBZKA-FIWHBWSRSA-N
MW528.50 g/mol
LogP3.39
Rot. Bonds9

About 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide

2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide (PubChem CID 118665613) has the molecular formula C25H28F4N2O6 and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide
PubChem CID118665613
Molecular FormulaC25H28F4N2O6
Molecular Weight528.50 g/mol
Exact Mass528.19
IUPAC Name2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide
SMILESCC(C)(O)COc1ccc(C(N)=O)c(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1
InChIInChI=1S/C25H28F4N2O6/c1-24(2,34)14-35-17-7-8-18(23(30)33)21(12-17)36-20-9-10-31(13-19(20)26)22(32)11-15-3-5-16(6-4-15)37-25(27,28)29/h3-8,12,19-20,34H,9-11,13-14H2,1-2H3,(H2,30,33)/t19-,20?/m1/s1
InChIKeyAUTGNDRENPBZKA-FIWHBWSRSA-N
XLogP3.39
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide?
The IUPAC name of 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide (CID 118665613) is 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide.
What is the SMILES notation for 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide?
The canonical SMILES for 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide is CC(C)(O)COc1ccc(C(N)=O)c(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1.
What is the InChIKey of 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide?
The InChIKey is AUTGNDRENPBZKA-FIWHBWSRSA-N. The full InChI is InChI=1S/C25H28F4N2O6/c1-24(2,34)14-35-17-7-8-18(23(30)33)21(12-17)36-20-9-10-31(13-19(20)26)22(32)11-15-3-5-16(6-4-15)37-25(27,28)29/h3-8,12,19-20,34H,9-11,13-14H2,1-2H3,(H2,30,33)/t19-,20?/m1/s1.
What are the key properties of 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide?
2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide has a molecular weight of 528.50 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide is sourced from PubChem (CID 118665613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).