[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride

C21H23ClFN5O — CID 120745092

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2cn(Cc3cccc(F)c3)nn2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN5O.ClH/c22-18-8-4-5-15(9-18)11-27-14-20(24-25-27)21(28)26-12-17(10-23)19(13-26)16-6-2-1-3-7-16;/h1-9,14,17,19H,10-13,23H2;1H/t17-,19+;/m1./s1
InChIKeyVGUITRVQHVOURZ-ZFNKBKEPSA-N
MW415.90 g/mol
LogP2.70
Rot. Bonds5

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride (PubChem CID 120745092) has the molecular formula C21H23ClFN5O and a molecular weight of 415.90 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
PubChem CID120745092
Molecular FormulaC21H23ClFN5O
Molecular Weight415.90 g/mol
Exact Mass415.16
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2cn(Cc3cccc(F)c3)nn2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN5O.ClH/c22-18-8-4-5-15(9-18)11-27-14-20(24-25-27)21(28)26-12-17(10-23)19(13-26)16-6-2-1-3-7-16;/h1-9,14,17,19H,10-13,23H2;1H/t17-,19+;/m1./s1
InChIKeyVGUITRVQHVOURZ-ZFNKBKEPSA-N
XLogP2.70
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 120746401
1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 164643101
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119610471
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120744549
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyridine-2-carboxamide;hydrochloride
CID 120744615
(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120572401
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
[6-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 120743988
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 120759439
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride
CID 120741762

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride (CID 120745092) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)c2cn(Cc3cccc(F)c3)nn2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride?
The InChIKey is VGUITRVQHVOURZ-ZFNKBKEPSA-N. The full InChI is InChI=1S/C21H22FN5O.ClH/c22-18-8-4-5-15(9-18)11-27-14-20(24-25-27)21(28)26-12-17(10-23)19(13-26)16-6-2-1-3-7-16;/h1-9,14,17,19H,10-13,23H2;1H/t17-,19+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120745092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).