[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone

C25H29F4N3O3S — CID 177365839

IUPAC[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]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(C)c2)c1F)C(F)(F)F
InChIInChI=1S/C25H29F4N3O3S/c1-15-11-16(2)13-18(12-15)19-6-3-5-17(22(19)26)14-21-20(31-36(30,35)25(27,28)29)7-10-32(21)23(33)24(34)8-4-9-24/h3,5-6,11-13,20-21,34H,4,7-10,14H2,1-2H3,(H2,30,31,35)/t20-,21-,36?/m0/s1
InChIKeyUNOPJGPKDMLHCZ-PTRIBTCBSA-N
MW527.58 g/mol
LogP4.61
Rot. Bonds6

About [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone

[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone (PubChem CID 177365839) has the molecular formula C25H29F4N3O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
PubChem CID177365839
Molecular FormulaC25H29F4N3O3S
Molecular Weight527.58 g/mol
Exact Mass527.19
IUPAC Name[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]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(C)c2)c1F)C(F)(F)F
InChIInChI=1S/C25H29F4N3O3S/c1-15-11-16(2)13-18(12-15)19-6-3-5-17(22(19)26)14-21-20(31-36(30,35)25(27,28)29)7-10-32(21)23(33)24(34)8-4-9-24/h3,5-6,11-13,20-21,34H,4,7-10,14H2,1-2H3,(H2,30,31,35)/t20-,21-,36?/m0/s1
InChIKeyUNOPJGPKDMLHCZ-PTRIBTCBSA-N
XLogP4.61
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone
CID 177365923
[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365969
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
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
(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
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365834
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 137461229
[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
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;hydrate
CID 169492940

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone?
The IUPAC name of [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone (CID 177365839) is [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone.
What is the SMILES notation for [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone?
The canonical SMILES for [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]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(C)c2)c1F)C(F)(F)F.
What is the InChIKey of [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone?
The InChIKey is UNOPJGPKDMLHCZ-PTRIBTCBSA-N. The full InChI is InChI=1S/C25H29F4N3O3S/c1-15-11-16(2)13-18(12-15)19-6-3-5-17(22(19)26)14-21-20(31-36(30,35)25(27,28)29)7-10-32(21)23(33)24(34)8-4-9-24/h3,5-6,11-13,20-21,34H,4,7-10,14H2,1-2H3,(H2,30,31,35)/t20-,21-,36?/m0/s1.
What are the key properties of [(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone?
[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone has a molecular weight of 527.58 g/mol, XLogP of 4.61, 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-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone is sourced from PubChem (CID 177365839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).