1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C22H22F5NO2 — CID 155044127

IUPAC1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1[C@H](Cc2cccc(-c3cc(F)ccc3F)c2F)N(C(=O)C(C)(C)O)CC1(F)F
InChIInChI=1S/C22H22F5NO2/c1-12-18(28(11-22(12,26)27)20(29)21(2,3)30)9-13-5-4-6-15(19(13)25)16-10-14(23)7-8-17(16)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t12-,18+/m1/s1
InChIKeyFPRICHYQVNUIDK-XIKOKIGWSA-N
MW427.41 g/mol
LogP4.57
Rot. Bonds4

About 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 155044127) has the molecular formula C22H22F5NO2 and a molecular weight of 427.41 g/mol. Its IUPAC name is 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID155044127
Molecular FormulaC22H22F5NO2
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1[C@H](Cc2cccc(-c3cc(F)ccc3F)c2F)N(C(=O)C(C)(C)O)CC1(F)F
InChIInChI=1S/C22H22F5NO2/c1-12-18(28(11-22(12,26)27)20(29)21(2,3)30)9-13-5-4-6-15(19(13)25)16-10-14(23)7-8-17(16)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t12-,18+/m1/s1
InChIKeyFPRICHYQVNUIDK-XIKOKIGWSA-N
XLogP4.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665295
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665539
1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 155044737
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 154665389
(2S,3R)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N,3-dimethylpyrrolidine-1-carboxamide
CID 155044435
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone
CID 155044711
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-hydroxy-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
CID 162749693
[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
CID 154665534
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137461952
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine
CID 174232899

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 155044127) is 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is C[C@@H]1[C@H](Cc2cccc(-c3cc(F)ccc3F)c2F)N(C(=O)C(C)(C)O)CC1(F)F.
What is the InChIKey of 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is FPRICHYQVNUIDK-XIKOKIGWSA-N. The full InChI is InChI=1S/C22H22F5NO2/c1-12-18(28(11-22(12,26)27)20(29)21(2,3)30)9-13-5-4-6-15(19(13)25)16-10-14(23)7-8-17(16)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t12-,18+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 427.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 155044127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).