4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine

C20H21F6N3OS — CID 177365834

IUPAC4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
SMILES[H]N=S(=O)(NC1C(F)CN(C)C1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F
InChIInChI=1S/C20H21F6N3OS/c1-11-6-13(8-14(21)7-11)15-5-3-4-12(18(15)23)9-17-19(16(22)10-29(17)2)28-31(27,30)20(24,25)26/h3-8,16-17,19H,9-10H2,1-2H3,(H2,27,28,30)
InChIKeyRGYKABXEMAVRSN-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.57
Rot. Bonds5

About 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine

4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine (PubChem CID 177365834) has the molecular formula C20H21F6N3OS and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
PubChem CID177365834
Molecular FormulaC20H21F6N3OS
Molecular Weight465.46 g/mol
Exact Mass465.13
IUPAC Name4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
SMILES[H]N=S(=O)(NC1C(F)CN(C)C1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F
InChIInChI=1S/C20H21F6N3OS/c1-11-6-13(8-14(21)7-11)15-5-3-4-12(18(15)23)9-17-19(16(22)10-29(17)2)28-31(27,30)20(24,25)26/h3-8,16-17,19H,9-10H2,1-2H3,(H2,27,28,30)
InChIKeyRGYKABXEMAVRSN-UHFFFAOYSA-N
XLogP4.57
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365968
(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365839
(2R)-1-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-(methylamino)propan-1-one
CID 177365943
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102
4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 154665160
N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide
CID 155044759

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine?
The IUPAC name of 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine (CID 177365834) is 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine.
What is the SMILES notation for 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine?
The canonical SMILES for 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine is [H]N=S(=O)(NC1C(F)CN(C)C1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F.
What is the InChIKey of 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine?
The InChIKey is RGYKABXEMAVRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3OS/c1-11-6-13(8-14(21)7-11)15-5-3-4-12(18(15)23)9-17-19(16(22)10-29(17)2)28-31(27,30)20(24,25)26/h3-8,16-17,19H,9-10H2,1-2H3,(H2,27,28,30).
What are the key properties of 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine?
4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine has a molecular weight of 465.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine is sourced from PubChem (CID 177365834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).