2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride

C20H22ClF4N3O — CID 120761724

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21F4N3O.ClH/c21-15-7-6-14(17(8-15)20(22,23)24)9-26-19(28)12-27-10-16(18(25)11-27)13-4-2-1-3-5-13;/h1-8,16,18H,9-12,25H2,(H,26,28);1H/t16-,18+;/m0./s1
InChIKeyPSMXVALREMEMHV-KUGOCAJQSA-N
MW431.86 g/mol
LogP3.31
Rot. Bonds5

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride (PubChem CID 120761724) has the molecular formula C20H22ClF4N3O and a molecular weight of 431.86 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
PubChem CID120761724
Molecular FormulaC20H22ClF4N3O
Molecular Weight431.86 g/mol
Exact Mass431.14
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21F4N3O.ClH/c21-15-7-6-14(17(8-15)20(22,23)24)9-26-19(28)12-27-10-16(18(25)11-27)13-4-2-1-3-5-13;/h1-8,16,18H,9-12,25H2,(H,26,28);1H/t16-,18+;/m0./s1
InChIKeyPSMXVALREMEMHV-KUGOCAJQSA-N
XLogP3.31
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904461
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121363
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111334020
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride
CID 120761926
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide;hydrochloride
CID 120760372
2-(3-ethylpiperidin-1-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 78897691
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 120773236
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 120762151
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride
CID 120761426
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 46485651
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclooctylacetamide;hydrochloride
CID 120761330

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride (CID 120761724) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride is Cl.N[C@@H]1CN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride?
The InChIKey is PSMXVALREMEMHV-KUGOCAJQSA-N. The full InChI is InChI=1S/C20H21F4N3O.ClH/c21-15-7-6-14(17(8-15)20(22,23)24)9-26-19(28)12-27-10-16(18(25)11-27)13-4-2-1-3-5-13;/h1-8,16,18H,9-12,25H2,(H,26,28);1H/t16-,18+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride has a molecular weight of 431.86 g/mol, XLogP of 3.31, 5 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-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 120761724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).