[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride

C20H22ClF3N2O2 — CID 120742038

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21F3N2O2.ClH/c21-20(22,23)13-27-17-8-6-15(7-9-17)19(26)25-11-16(10-24)18(12-25)14-4-2-1-3-5-14;/h1-9,16,18H,10-13,24H2;1H/t16-,18+;/m1./s1
InChIKeyBELDVAVPKSHZIX-CLRXKPRGSA-N
MW414.86 g/mol
LogP3.86
Rot. Bonds5

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride (PubChem CID 120742038) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
PubChem CID120742038
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21F3N2O2.ClH/c21-20(22,23)13-27-17-8-6-15(7-9-17)19(26)25-11-16(10-24)18(12-25)14-4-2-1-3-5-14;/h1-9,16,18H,10-13,24H2;1H/t16-,18+;/m1./s1
InChIKeyBELDVAVPKSHZIX-CLRXKPRGSA-N
XLogP3.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone;hydrochloride
CID 120743457
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone
CID 120743458
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120745462
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
CID 120744562
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyridine-2-carboxamide;hydrochloride
CID 120744615
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-3-yl)methanone
CID 120745387

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride (CID 120742038) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride?
The InChIKey is BELDVAVPKSHZIX-CLRXKPRGSA-N. The full InChI is InChI=1S/C20H21F3N2O2.ClH/c21-20(22,23)13-27-17-8-6-15(7-9-17)19(26)25-11-16(10-24)18(12-25)14-4-2-1-3-5-14;/h1-9,16,18H,10-13,24H2;1H/t16-,18+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride has a molecular weight of 414.86 g/mol, XLogP of 3.86, 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]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120742038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).