[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone

C23H23F4NO2 — CID 155044711

IUPAC[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone
SMILESCc1cccc(-c2cccc(C[C@H]3[C@@H](C)C(F)(F)CN3C(=O)[C@H]3CCO3)c2F)c1F
InChIInChI=1S/C23H23F4NO2/c1-13-5-3-7-16(20(13)24)17-8-4-6-15(21(17)25)11-18-14(2)23(26,27)12-28(18)22(29)19-9-10-30-19/h3-8,14,18-19H,9-12H2,1-2H3/t14-,18+,19-/m1/s1
InChIKeyTUWIIGYLMPFPHD-MDASCCDHSA-N
MW421.43 g/mol
LogP4.75
Rot. Bonds4

About [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone

[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone (PubChem CID 155044711) has the molecular formula C23H23F4NO2 and a molecular weight of 421.43 g/mol. Its IUPAC name is [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone
PubChem CID155044711
Molecular FormulaC23H23F4NO2
Molecular Weight421.43 g/mol
Exact Mass421.17
IUPAC Name[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone
SMILESCc1cccc(-c2cccc(C[C@H]3[C@@H](C)C(F)(F)CN3C(=O)[C@H]3CCO3)c2F)c1F
InChIInChI=1S/C23H23F4NO2/c1-13-5-3-7-16(20(13)24)17-8-4-6-15(21(17)25)11-18-14(2)23(26,27)12-28(18)22(29)19-9-10-30-19/h3-8,14,18-19H,9-12H2,1-2H3/t14-,18+,19-/m1/s1
InChIKeyTUWIIGYLMPFPHD-MDASCCDHSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617133
[(6R)-6-[[2-fluoro-3-(2-methylphenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]-(oxetan-2-yl)methanone
CID 169173584
N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide
CID 155044157
ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone
CID 154665150
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
(2S,3R)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N,3-dimethylpyrrolidine-1-carboxamide
CID 155044435
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
N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036590
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
N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749652
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 154665389
N-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617190

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone?
The IUPAC name of [(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) is [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone.
What is the SMILES notation for [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone?
The canonical SMILES for [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone is Cc1cccc(-c2cccc(C[C@H]3[C@@H](C)C(F)(F)CN3C(=O)[C@H]3CCO3)c2F)c1F.
What is the InChIKey of [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone?
The InChIKey is TUWIIGYLMPFPHD-MDASCCDHSA-N. The full InChI is InChI=1S/C23H23F4NO2/c1-13-5-3-7-16(20(13)24)17-8-4-6-15(21(17)25)11-18-14(2)23(26,27)12-28(18)22(29)19-9-10-30-19/h3-8,14,18-19H,9-12H2,1-2H3/t14-,18+,19-/m1/s1.
What are the key properties of [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone?
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone has a molecular weight of 421.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone is sourced from PubChem (CID 155044711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).