[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride

C21H24Cl2FN3S — CID 120758662

IUPAC[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(Cc2csc(-c3ccccc3F)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3S.2ClH/c22-20-9-5-4-8-18(20)21-24-17(14-26-21)12-25-11-16(10-23)19(13-25)15-6-2-1-3-7-15;;/h1-9,14,16,19H,10-13,23H2;2*1H/t16-,19+;;/m1../s1
InChIKeyQLRGJADWEFGQMZ-GNQKOLAMSA-N
MW440.42 g/mol
LogP4.97
Rot. Bonds5

About [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride

[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride (PubChem CID 120758662) has the molecular formula C21H24Cl2FN3S and a molecular weight of 440.42 g/mol. Its IUPAC name is [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
PubChem CID120758662
Molecular FormulaC21H24Cl2FN3S
Molecular Weight440.42 g/mol
Exact Mass439.11
IUPAC Name[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(Cc2csc(-c3ccccc3F)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3S.2ClH/c22-20-9-5-4-8-18(20)21-24-17(14-26-21)12-25-11-16(10-23)19(13-25)15-6-2-1-3-7-15;;/h1-9,14,16,19H,10-13,23H2;2*1H/t16-,19+;;/m1../s1
InChIKeyQLRGJADWEFGQMZ-GNQKOLAMSA-N
XLogP4.97
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758984
[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758737
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120769564
(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770213
[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760108
[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759267
[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759467
[(3R,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769264
[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
(3S,4R)-1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761907

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride (CID 120758662) is [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride is Cl.Cl.NC[C@@H]1CN(Cc2csc(-c3ccccc3F)n2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The InChIKey is QLRGJADWEFGQMZ-GNQKOLAMSA-N. The full InChI is InChI=1S/C21H22FN3S.2ClH/c22-20-9-5-4-8-18(20)21-24-17(14-26-21)12-25-11-16(10-23)19(13-25)15-6-2-1-3-7-15;;/h1-9,14,16,19H,10-13,23H2;2*1H/t16-,19+;;/m1../s1.
What are the key properties of [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120758662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).