[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone

C24H27F4N3O3S — CID 177365969

IUPAC[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
SMILES[H]N=S(=O)(N[C@H]1CCN(C(=O)C2(O)CCC2)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1)C(F)(F)F
InChIInChI=1S/C24H27F4N3O3S/c1-15-10-18(14-19(25)11-15)17-5-2-4-16(12-17)13-21-20(30-35(29,34)24(26,27)28)6-9-31(21)22(32)23(33)7-3-8-23/h2,4-5,10-12,14,20-21,33H,3,6-9,13H2,1H3,(H2,29,30,34)/t20-,21-,35?/m0/s1
InChIKeyJKPGBXQZIRDBBV-NYIPPLSDSA-N
MW513.56 g/mol
LogP4.30
Rot. Bonds6

About [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone

[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone (PubChem CID 177365969) has the molecular formula C24H27F4N3O3S and a molecular weight of 513.56 g/mol. Its IUPAC name is [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
PubChem CID177365969
Molecular FormulaC24H27F4N3O3S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Name[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
SMILES[H]N=S(=O)(N[C@H]1CCN(C(=O)C2(O)CCC2)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1)C(F)(F)F
InChIInChI=1S/C24H27F4N3O3S/c1-15-10-18(14-19(25)11-15)17-5-2-4-16(12-17)13-21-20(30-35(29,34)24(26,27)28)6-9-31(21)22(32)23(33)7-3-8-23/h2,4-5,10-12,14,20-21,33H,3,6-9,13H2,1H3,(H2,29,30,34)/t20-,21-,35?/m0/s1
InChIKeyJKPGBXQZIRDBBV-NYIPPLSDSA-N
XLogP4.30
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365839
(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone
CID 177365923
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297629
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
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-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone?
The IUPAC name of [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone (CID 177365969) is [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone.
What is the SMILES notation for [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone?
The canonical SMILES for [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone is [H]N=S(=O)(N[C@H]1CCN(C(=O)C2(O)CCC2)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1)C(F)(F)F.
What is the InChIKey of [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone?
The InChIKey is JKPGBXQZIRDBBV-NYIPPLSDSA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-15-10-18(14-19(25)11-15)17-5-2-4-16(12-17)13-21-20(30-35(29,34)24(26,27)28)6-9-31(21)22(32)23(33)7-3-8-23/h2,4-5,10-12,14,20-21,33H,3,6-9,13H2,1H3,(H2,29,30,34)/t20-,21-,35?/m0/s1.
What are the key properties of [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone?
[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone has a molecular weight of 513.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone is sourced from PubChem (CID 177365969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).