(2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine

C20H23F2NO3S — CID 127037224

IUPAC(2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C20H23F2NO3S/c1-13-10-18(11-14(2)20(13)22)27(24,25)23-17(12-26-3)8-9-19(23)15-4-6-16(21)7-5-15/h4-7,10-11,17,19H,8-9,12H2,1-3H3/t17-,19+/m0/s1
InChIKeyIMTJDDGNRNOFAJ-PKOBYXMFSA-N
MW395.47 g/mol
LogP4.12
Rot. Bonds5

About (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine

(2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine (PubChem CID 127037224) has the molecular formula C20H23F2NO3S and a molecular weight of 395.47 g/mol. Its IUPAC name is (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine
PubChem CID127037224
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name(2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C20H23F2NO3S/c1-13-10-18(11-14(2)20(13)22)27(24,25)23-17(12-26-3)8-9-19(23)15-4-6-16(21)7-5-15/h4-7,10-11,17,19H,8-9,12H2,1-3H3/t17-,19+/m0/s1
InChIKeyIMTJDDGNRNOFAJ-PKOBYXMFSA-N
XLogP4.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 6977766
CID 6977766
CID 127036380
CID 127036380
CID 127036381
CID 127036381
CID 127037222
CID 127037222
CID 127037223
CID 127037223
CID 127037390
CID 127037390
CID 127037391
CID 127037391
CID 127037226
CID 127037226
CID 127037389
CID 127037389
CID 2805077
CID 2805077
CID 10135069
CID 10135069
CID 10156444
CID 10156444

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine?
The IUPAC name of (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine (CID 127037224) is (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine is COC[C@@H]1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1cc(C)c(F)c(C)c1.
What is the InChIKey of (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine?
The InChIKey is IMTJDDGNRNOFAJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c1-13-10-18(11-14(2)20(13)22)27(24,25)23-17(12-26-3)8-9-19(23)15-4-6-16(21)7-5-15/h4-7,10-11,17,19H,8-9,12H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine?
(2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine has a molecular weight of 395.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-5-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 127037224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).