2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride

C18H20BrClFN3O — CID 120761426

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)Nc2ccc(Br)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19BrFN3O.ClH/c19-13-6-7-17(15(20)8-13)22-18(24)11-23-9-14(16(21)10-23)12-4-2-1-3-5-12;/h1-8,14,16H,9-11,21H2,(H,22,24);1H/t14-,16+;/m0./s1
InChIKeyCAJOGRDIQQQKGN-KUARMEPBSA-N
MW428.73 g/mol
LogP3.38
Rot. Bonds4

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride (PubChem CID 120761426) has the molecular formula C18H20BrClFN3O and a molecular weight of 428.73 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride
PubChem CID120761426
Molecular FormulaC18H20BrClFN3O
Molecular Weight428.73 g/mol
Exact Mass427.05
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)Nc2ccc(Br)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19BrFN3O.ClH/c19-13-6-7-17(15(20)8-13)22-18(24)11-23-9-14(16(21)10-23)12-4-2-1-3-5-12;/h1-8,14,16H,9-11,21H2,(H,22,24);1H/t14-,16+;/m0./s1
InChIKeyCAJOGRDIQQQKGN-KUARMEPBSA-N
XLogP3.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.73
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-bromophenyl)acetamide;hydrochloride
CID 120760737
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide;hydrochloride
CID 120762166
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride
CID 119905456
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 120761700
1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721076
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 120761039
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-methyl-5-sulfamoylphenyl)acetamide;hydrochloride
CID 120761946
2-[4-(aminomethyl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride
CID 119909893
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide;hydrochloride
CID 120758869
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 120760515

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride (CID 120761426) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride is Cl.N[C@@H]1CN(CC(=O)Nc2ccc(Br)cc2F)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride?
The InChIKey is CAJOGRDIQQQKGN-KUARMEPBSA-N. The full InChI is InChI=1S/C18H19BrFN3O.ClH/c19-13-6-7-17(15(20)8-13)22-18(24)11-23-9-14(16(21)10-23)12-4-2-1-3-5-12;/h1-8,14,16H,9-11,21H2,(H,22,24);1H/t14-,16+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride has a molecular weight of 428.73 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 120761426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).