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

C24H31ClFN3O — CID 120741964

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2CCCCN2Cc2ccc(F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H30FN3O.ClH/c25-21-11-9-18(10-12-21)15-27-13-5-4-8-23(27)24(29)28-16-20(14-26)22(17-28)19-6-2-1-3-7-19;/h1-3,6-7,9-12,20,22-23H,4-5,8,13-17,26H2;1H/t20-,22+,23?;/m1./s1
InChIKeyHCQBSNMNOMODPP-UNMQFFQGSA-N
MW431.98 g/mol
LogP3.80
Rot. Bonds5

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride (PubChem CID 120741964) has the molecular formula C24H31ClFN3O and a molecular weight of 431.98 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride
PubChem CID120741964
Molecular FormulaC24H31ClFN3O
Molecular Weight431.98 g/mol
Exact Mass431.21
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2CCCCN2Cc2ccc(F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H30FN3O.ClH/c25-21-11-9-18(10-12-21)15-27-13-5-4-8-23(27)24(29)28-16-20(14-26)22(17-28)19-6-2-1-3-7-19;/h1-3,6-7,9-12,20,22-23H,4-5,8,13-17,26H2;1H/t20-,22+,23?;/m1./s1
InChIKeyHCQBSNMNOMODPP-UNMQFFQGSA-N
XLogP3.80
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.98
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 120743839
(3R)-1-[(2R)-1-[(4-fluorophenyl)methyl]piperidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778435
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 120744650
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone
CID 124781007
[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 95176295
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120745804
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120745684
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612785
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120742433

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride (CID 120741964) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)C2CCCCN2Cc2ccc(F)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride?
The InChIKey is HCQBSNMNOMODPP-UNMQFFQGSA-N. The full InChI is InChI=1S/C24H30FN3O.ClH/c25-21-11-9-18(10-12-21)15-27-13-5-4-8-23(27)24(29)28-16-20(14-26)22(17-28)19-6-2-1-3-7-19;/h1-3,6-7,9-12,20,22-23H,4-5,8,13-17,26H2;1H/t20-,22+,23?;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride has a molecular weight of 431.98 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120741964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).