ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate

C25H28F3NO4 — CID 102513130

IUPACethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H28F3NO4/c1-3-33-23(31)20-14-15-29(16-18-10-6-4-7-11-18)17-21(20)22(30)24(32-2,25(26,27)28)19-12-8-5-9-13-19/h4-13,20-21H,3,14-17H2,1-2H3/t20-,21+,24-/m1/s1
InChIKeyASIUJBAPJGPJRH-ZFGGDYGUSA-N
MW463.50 g/mol
LogP4.36
Rot. Bonds8

About ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate

ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate (PubChem CID 102513130) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate
PubChem CID102513130
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Nameethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H28F3NO4/c1-3-33-23(31)20-14-15-29(16-18-10-6-4-7-11-18)17-21(20)22(30)24(32-2,25(26,27)28)19-12-8-5-9-13-19/h4-13,20-21H,3,14-17H2,1-2H3/t20-,21+,24-/m1/s1
InChIKeyASIUJBAPJGPJRH-ZFGGDYGUSA-N
XLogP4.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate (CID 102513130) is ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate is CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate?
The InChIKey is ASIUJBAPJGPJRH-ZFGGDYGUSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-3-33-23(31)20-14-15-29(16-18-10-6-4-7-11-18)17-21(20)22(30)24(32-2,25(26,27)28)19-12-8-5-9-13-19/h4-13,20-21H,3,14-17H2,1-2H3/t20-,21+,24-/m1/s1.
What are the key properties of ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate?
ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 102513130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).