2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine

C21H24F4N2S — CID 154665351

IUPAC2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine
SMILESCCSNC1C(Cc2cccc(-c3cc(F)cc(F)c3)c2F)N(C)CC1(C)F
InChIInChI=1S/C21H24F4N2S/c1-4-28-26-20-18(27(3)12-21(20,2)25)10-13-6-5-7-17(19(13)24)14-8-15(22)11-16(23)9-14/h5-9,11,18,20,26H,4,10,12H2,1-3H3
InChIKeyYUHDZTCOWGEGOB-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.98
Rot. Bonds6

About 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine

2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine (PubChem CID 154665351) has the molecular formula C21H24F4N2S and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine
PubChem CID154665351
Molecular FormulaC21H24F4N2S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine
SMILESCCSNC1C(Cc2cccc(-c3cc(F)cc(F)c3)c2F)N(C)CC1(C)F
InChIInChI=1S/C21H24F4N2S/c1-4-28-26-20-18(27(3)12-21(20,2)25)10-13-6-5-7-17(19(13)24)14-8-15(22)11-16(23)9-14/h5-9,11,18,20,26H,4,10,12H2,1-3H3
InChIKeyYUHDZTCOWGEGOB-UHFFFAOYSA-N
XLogP4.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
CID 169173682
1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
CID 169173491
ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone
CID 154665150
6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptane-5-carbaldehyde;2-fluoro-N,2-dimethylpropan-1-amine
CID 169173624
7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde
CID 169173463
(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 155044713
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[(1S,3S,4S,6S)-2-(bicyclo[1.1.1]pentane-1-carbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide
CID 170553396
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
CID 162749641
4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 154665160

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine?
The IUPAC name of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine (CID 154665351) is 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine?
The canonical SMILES for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine is CCSNC1C(Cc2cccc(-c3cc(F)cc(F)c3)c2F)N(C)CC1(C)F.
What is the InChIKey of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine?
The InChIKey is YUHDZTCOWGEGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2S/c1-4-28-26-20-18(27(3)12-21(20,2)25)10-13-6-5-7-17(19(13)24)14-8-15(22)11-16(23)9-14/h5-9,11,18,20,26H,4,10,12H2,1-3H3.
What are the key properties of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine?
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine has a molecular weight of 412.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 154665351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).