1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride

C20H24Cl2F3N3O — CID 120747655

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)CNC(c2ccccc2)C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22F3N3O.2ClH/c21-20(22,23)19(15-9-5-2-6-10-15)25-11-18(27)26-12-16(17(24)13-26)14-7-3-1-4-8-14;;/h1-10,16-17,19,25H,11-13,24H2;2*1H/t16-,17+,19?;;/m0../s1
InChIKeyWSLSYDUDKFAKAI-KOOAXPADSA-N
MW450.33 g/mol
LogP3.68
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride (PubChem CID 120747655) has the molecular formula C20H24Cl2F3N3O and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride
PubChem CID120747655
Molecular FormulaC20H24Cl2F3N3O
Molecular Weight450.33 g/mol
Exact Mass449.12
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)CNC(c2ccccc2)C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22F3N3O.2ClH/c21-20(22,23)19(15-9-5-2-6-10-15)25-11-18(27)26-12-16(17(24)13-26)14-7-3-1-4-8-14;;/h1-10,16-17,19,25H,11-13,24H2;2*1H/t16-,17+,19?;;/m0../s1
InChIKeyWSLSYDUDKFAKAI-KOOAXPADSA-N
XLogP3.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 120746345
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 120749619
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-(4-benzoylpiperidin-1-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone
CID 86861012
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 120750141
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
CID 120747403

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride (CID 120747655) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride is Cl.Cl.N[C@@H]1CN(C(=O)CNC(c2ccccc2)C(F)(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride?
The InChIKey is WSLSYDUDKFAKAI-KOOAXPADSA-N. The full InChI is InChI=1S/C20H22F3N3O.2ClH/c21-20(22,23)19(15-9-5-2-6-10-15)25-11-18(27)26-12-16(17(24)13-26)14-7-3-1-4-8-14;;/h1-10,16-17,19,25H,11-13,24H2;2*1H/t16-,17+,19?;;/m0../s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride has a molecular weight of 450.33 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethanone;dihydrochloride is sourced from PubChem (CID 120747655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).