[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C18H20ClF3N2O2S — CID 120765695

IUPAC[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19F3N2O2S.ClH/c19-18(20,21)15-7-4-8-16(9-15)26(24,25)23-11-14(10-22)17(12-23)13-5-2-1-3-6-13;/h1-9,14,17H,10-12,22H2;1H/t14-,17+;/m1./s1
InChIKeyYVZSQDAELOLDEE-CVLQQERVSA-N
MW420.88 g/mol
LogP3.49
Rot. Bonds4

About [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120765695) has the molecular formula C18H20ClF3N2O2S and a molecular weight of 420.88 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120765695
Molecular FormulaC18H20ClF3N2O2S
Molecular Weight420.88 g/mol
Exact Mass420.09
IUPAC Name[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19F3N2O2S.ClH/c19-18(20,21)15-7-4-8-16(9-15)26(24,25)23-11-14(10-22)17(12-23)13-5-2-1-3-6-13;/h1-9,14,17H,10-12,22H2;1H/t14-,17+;/m1./s1
InChIKeyYVZSQDAELOLDEE-CVLQQERVSA-N
XLogP3.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120766195
[(3R,4R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766029
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765975
[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765834
[(3R,4R)-1-(3-methyl-4-nitrophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766051

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120765695) is [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is YVZSQDAELOLDEE-CVLQQERVSA-N. The full InChI is InChI=1S/C18H19F3N2O2S.ClH/c19-18(20,21)15-7-4-8-16(9-15)26(24,25)23-11-14(10-22)17(12-23)13-5-2-1-3-6-13;/h1-9,14,17H,10-12,22H2;1H/t14-,17+;/m1./s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 420.88 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120765695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).