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

C18H17F4NO2S — CID 127037222

IUPAC(2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)C[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C18H17F4NO2S/c1-11-7-15(8-12(2)17(11)20)26(24,25)23-10-18(21,22)9-16(23)13-3-5-14(19)6-4-13/h3-8,16H,9-10H2,1-2H3/t16-/m1/s1
InChIKeyCYQZMMUPORHDSC-MRXNPFEDSA-N
MW387.40 g/mol
LogP4.35
Rot. Bonds3

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

(2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine (PubChem CID 127037222) has the molecular formula C18H17F4NO2S and a molecular weight of 387.40 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
PubChem CID127037222
Molecular FormulaC18H17F4NO2S
Molecular Weight387.40 g/mol
Exact Mass387.09
IUPAC Name(2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)C[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C18H17F4NO2S/c1-11-7-15(8-12(2)17(11)20)26(24,25)23-10-18(21,22)9-16(23)13-3-5-14(19)6-4-13/h3-8,16H,9-10H2,1-2H3/t16-/m1/s1
InChIKeyCYQZMMUPORHDSC-MRXNPFEDSA-N
XLogP4.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The IUPAC name of (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine (CID 127037222) is (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine.
What is the SMILES notation for (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The canonical SMILES for (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine is Cc1cc(S(=O)(=O)N2CC(F)(F)C[C@@H]2c2ccc(F)cc2)cc(C)c1F.
What is the InChIKey of (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The InChIKey is CYQZMMUPORHDSC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17F4NO2S/c1-11-7-15(8-12(2)17(11)20)26(24,25)23-10-18(21,22)9-16(23)13-3-5-14(19)6-4-13/h3-8,16H,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
(2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine has a molecular weight of 387.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine is sourced from PubChem (CID 127037222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).