2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride

C22H29ClFN3O — CID 120759439

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
SMILESCC(C(=O)N(C)Cc1cccc(F)c1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H28FN3O.ClH/c1-16(22(27)25(2)13-17-7-6-10-20(23)11-17)26-14-19(12-24)21(15-26)18-8-4-3-5-9-18;/h3-11,16,19,21H,12-15,24H2,1-2H3;1H/t16?,19-,21+;/m1./s1
InChIKeyITYMKHFMAXGHSL-WZWLYCCKSA-N
MW405.95 g/mol
LogP3.27
Rot. Bonds6

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride (PubChem CID 120759439) has the molecular formula C22H29ClFN3O and a molecular weight of 405.95 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
PubChem CID120759439
Molecular FormulaC22H29ClFN3O
Molecular Weight405.95 g/mol
Exact Mass405.20
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
SMILESCC(C(=O)N(C)Cc1cccc(F)c1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H28FN3O.ClH/c1-16(22(27)25(2)13-17-7-6-10-20(23)11-17)26-14-19(12-24)21(15-26)18-8-4-3-5-9-18;/h3-11,16,19,21H,12-15,24H2,1-2H3;1H/t16?,19-,21+;/m1./s1
InChIKeyITYMKHFMAXGHSL-WZWLYCCKSA-N
XLogP3.27
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-benzyl-N-methylpropanamide;hydrochloride
CID 120760688
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120758550
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953902
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-N-phenylpropanamide;hydrochloride
CID 120758925
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 46508539
N,N-diethyl-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 86870583
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-N-phenylpropanamide
CID 120758926
N-[[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 120744563
1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 24580188
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 120760107
N-[1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]piperidin-4-yl]-2-methylbenzamide
CID 55850902

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride (CID 120759439) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride is CC(C(=O)N(C)Cc1cccc(F)c1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride?
The InChIKey is ITYMKHFMAXGHSL-WZWLYCCKSA-N. The full InChI is InChI=1S/C22H28FN3O.ClH/c1-16(22(27)25(2)13-17-7-6-10-20(23)11-17)26-14-19(12-24)21(15-26)18-8-4-3-5-9-18;/h3-11,16,19,21H,12-15,24H2,1-2H3;1H/t16?,19-,21+;/m1./s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 120759439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).