(5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C23H24F3NO5 — CID 6734358

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24F3NO5/c1-15(28)16-6-7-20(31-2)17(12-16)14-32-21(29)27-10-8-22(30,9-11-27)18-4-3-5-19(13-18)23(24,25)26/h3-7,12-13,30H,8-11,14H2,1-2H3
InChIKeyUEDVYFDGTZEFOO-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.54
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 6734358) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID6734358
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24F3NO5/c1-15(28)16-6-7-20(31-2)17(12-16)14-32-21(29)27-10-8-22(30,9-11-27)18-4-3-5-19(13-18)23(24,25)26/h3-7,12-13,30H,8-11,14H2,1-2H3
InChIKeyUEDVYFDGTZEFOO-UHFFFAOYSA-N
XLogP4.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 6734358) is (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is UEDVYFDGTZEFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO5/c1-15(28)16-6-7-20(31-2)17(12-16)14-32-21(29)27-10-8-22(30,9-11-27)18-4-3-5-19(13-18)23(24,25)26/h3-7,12-13,30H,8-11,14H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 6734358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).