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

C19H20F5N3OS — CID 177365845

IUPAC(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
SMILES[H]N=S(=O)(NC1CCN[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F
InChIInChI=1S/C19H20F5N3OS/c1-11-7-13(9-14(20)8-11)15-4-2-3-12(18(15)21)10-17-16(5-6-26-17)27-29(25,28)19(22,23)24/h2-4,7-9,16-17,26H,5-6,10H2,1H3,(H2,25,27,28)/t16?,17-,29?/m0/s1
InChIKeyRBLIKUOQAAOAPU-JEGXDUJKSA-N
MW433.45 g/mol
LogP4.28
Rot. Bonds5

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

(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine (PubChem CID 177365845) has the molecular formula C19H20F5N3OS and a molecular weight of 433.45 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
PubChem CID177365845
Molecular FormulaC19H20F5N3OS
Molecular Weight433.45 g/mol
Exact Mass433.12
IUPAC Name(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
SMILES[H]N=S(=O)(NC1CCN[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F
InChIInChI=1S/C19H20F5N3OS/c1-11-7-13(9-14(20)8-11)15-4-2-3-12(18(15)21)10-17-16(5-6-26-17)27-29(25,28)19(22,23)24/h2-4,7-9,16-17,26H,5-6,10H2,1H3,(H2,25,27,28)/t16?,17-,29?/m0/s1
InChIKeyRBLIKUOQAAOAPU-JEGXDUJKSA-N
XLogP4.28
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365740
4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365834
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
[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,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365839
[3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol
CID 177365967
(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,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-N-methylpyrrolidin-3-amine
CID 137471144
(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone
CID 177365923
tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate
CID 177365949
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137461747

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine?
The IUPAC name of (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine (CID 177365845) is (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine?
The canonical SMILES for (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine is [H]N=S(=O)(NC1CCN[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine?
The InChIKey is RBLIKUOQAAOAPU-JEGXDUJKSA-N. The full InChI is InChI=1S/C19H20F5N3OS/c1-11-7-13(9-14(20)8-11)15-4-2-3-12(18(15)21)10-17-16(5-6-26-17)27-29(25,28)19(22,23)24/h2-4,7-9,16-17,26H,5-6,10H2,1H3,(H2,25,27,28)/t16?,17-,29?/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine?
(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine has a molecular weight of 433.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine is sourced from PubChem (CID 177365845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).