(3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H23F3N2O2 — CID 134809141

IUPAC(3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(=O)NCCOc2ccccc2)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O2/c1-26-14-16(20(27)25-10-11-28-18-8-3-2-4-9-18)13-19(26)15-6-5-7-17(12-15)21(22,23)24/h2-9,12,16,19H,10-11,13-14H2,1H3,(H,25,27)/t16-,19+/m1/s1
InChIKeyDTIIMXVWLZHNLP-APWZRJJASA-N
MW392.42 g/mol
LogP3.89
Rot. Bonds6

About (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134809141) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134809141
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name(3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(=O)NCCOc2ccccc2)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O2/c1-26-14-16(20(27)25-10-11-28-18-8-3-2-4-9-18)13-19(26)15-6-5-7-17(12-15)21(22,23)24/h2-9,12,16,19H,10-11,13-14H2,1H3,(H,25,27)/t16-,19+/m1/s1
InChIKeyDTIIMXVWLZHNLP-APWZRJJASA-N
XLogP3.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide 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 (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134809141) is (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@H](C(=O)NCCOc2ccccc2)C[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is DTIIMXVWLZHNLP-APWZRJJASA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-26-14-16(20(27)25-10-11-28-18-8-3-2-4-9-18)13-19(26)15-6-5-7-17(12-15)21(22,23)24/h2-9,12,16,19H,10-11,13-14H2,1H3,(H,25,27)/t16-,19+/m1/s1.
What are the key properties of (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-methyl-N-(2-phenoxyethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134809141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).