(2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide

C21H24BrFN2O2 — CID 59765413

IUPAC(2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1
InChIInChI=1S/C21H24BrFN2O2/c1-2-25(13-15-6-4-3-5-7-15)21(26)20-11-18(12-24-20)27-14-16-8-9-17(22)10-19(16)23/h3-10,18,20,24H,2,11-14H2,1H3/t18-,20+/m1/s1
InChIKeyOVENOVDRBNEXMG-QUCCMNQESA-N
MW435.34 g/mol
LogP3.88
Rot. Bonds7

About (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide

(2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 59765413) has the molecular formula C21H24BrFN2O2 and a molecular weight of 435.34 g/mol. Its IUPAC name is (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide
PubChem CID59765413
Molecular FormulaC21H24BrFN2O2
Molecular Weight435.34 g/mol
Exact Mass434.10
IUPAC Name(2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1
InChIInChI=1S/C21H24BrFN2O2/c1-2-25(13-15-6-4-3-5-7-15)21(26)20-11-18(12-24-20)27-14-16-8-9-17(22)10-19(16)23/h3-10,18,20,24H,2,11-14H2,1H3/t18-,20+/m1/s1
InChIKeyOVENOVDRBNEXMG-QUCCMNQESA-N
XLogP3.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-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 (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide (CID 59765413) is (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide is CCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1.
What is the InChIKey of (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is OVENOVDRBNEXMG-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24BrFN2O2/c1-2-25(13-15-6-4-3-5-7-15)21(26)20-11-18(12-24-20)27-14-16-8-9-17(22)10-19(16)23/h3-10,18,20,24H,2,11-14H2,1H3/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide?
(2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 435.34 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzyl-4-[(4-bromo-2-fluorophenyl)methoxy]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59765413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).