[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone

C19H20F2N2O3S — CID 120746283

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
SMILESN[C@@H]1CN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20F2N2O3S/c20-19(21)27(25,26)12-13-6-8-15(9-7-13)18(24)23-10-16(17(22)11-23)14-4-2-1-3-5-14/h1-9,16-17,19H,10-12,22H2/t16-,17+/m0/s1
InChIKeyUFAIHYDNMILKDU-DLBZAZTESA-N
MW394.44 g/mol
LogP2.39
Rot. Bonds5

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone (PubChem CID 120746283) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
PubChem CID120746283
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
SMILESN[C@@H]1CN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20F2N2O3S/c20-19(21)27(25,26)12-13-6-8-15(9-7-13)18(24)23-10-16(17(22)11-23)14-4-2-1-3-5-14/h1-9,16-17,19H,10-12,22H2/t16-,17+/m0/s1
InChIKeyUFAIHYDNMILKDU-DLBZAZTESA-N
XLogP2.39
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120655515
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120749323
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 120746078
3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride
CID 120749703
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 120747550
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone (CID 120746283) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone is N[C@@H]1CN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone?
The InChIKey is UFAIHYDNMILKDU-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c20-19(21)27(25,26)12-13-6-8-15(9-7-13)18(24)23-10-16(17(22)11-23)14-4-2-1-3-5-14/h1-9,16-17,19H,10-12,22H2/t16-,17+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone has a molecular weight of 394.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 120746283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).