[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride

C18H18ClF3N2O — CID 120749297

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H17F3N2O.ClH/c19-18(20,21)15-9-5-4-8-13(15)17(24)23-10-14(16(22)11-23)12-6-2-1-3-7-12;/h1-9,14,16H,10-11,22H2;1H/t14-,16+;/m0./s1
InChIKeyJGFUPGMEROROAW-KUARMEPBSA-N
MW370.80 g/mol
LogP3.69
Rot. Bonds2

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 120749297) has the molecular formula C18H18ClF3N2O and a molecular weight of 370.80 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID120749297
Molecular FormulaC18H18ClF3N2O
Molecular Weight370.80 g/mol
Exact Mass370.11
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H17F3N2O.ClH/c19-18(20,21)15-9-5-4-8-13(15)17(24)23-10-14(16(22)11-23)12-6-2-1-3-7-12;/h1-9,14,16H,10-11,22H2;1H/t14-,16+;/m0./s1
InChIKeyJGFUPGMEROROAW-KUARMEPBSA-N
XLogP3.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one;hydrochloride
CID 120748597
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 70272512
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 120747550
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120747084
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-(trifluoromethyl)phenyl]methanone
CID 66212172

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 120749297) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is JGFUPGMEROROAW-KUARMEPBSA-N. The full InChI is InChI=1S/C18H17F3N2O.ClH/c19-18(20,21)15-9-5-4-8-13(15)17(24)23-10-14(16(22)11-23)12-6-2-1-3-7-12;/h1-9,14,16H,10-11,22H2;1H/t14-,16+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 370.80 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120749297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).