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

C18H18F3NO2S — CID 127036380

IUPAC(2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
SMILESCc1cc(S(=O)(=O)N2CC[C@@H](F)[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C18H18F3NO2S/c1-11-9-15(10-12(2)17(11)21)25(23,24)22-8-7-16(20)18(22)13-3-5-14(19)6-4-13/h3-6,9-10,16,18H,7-8H2,1-2H3/t16-,18+/m1/s1
InChIKeyWVCGIOBBHJGFNT-AEFFLSMTSA-N
MW369.41 g/mol
LogP4.06
Rot. Bonds3

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

(2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine (PubChem CID 127036380) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
PubChem CID127036380
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name(2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
SMILESCc1cc(S(=O)(=O)N2CC[C@@H](F)[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C18H18F3NO2S/c1-11-9-15(10-12(2)17(11)21)25(23,24)22-8-7-16(20)18(22)13-3-5-14(19)6-4-13/h3-6,9-10,16,18H,7-8H2,1-2H3/t16-,18+/m1/s1
InChIKeyWVCGIOBBHJGFNT-AEFFLSMTSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The IUPAC name of (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine (CID 127036380) is (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine.
What is the SMILES notation for (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The canonical SMILES for (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine is Cc1cc(S(=O)(=O)N2CC[C@@H](F)[C@@H]2c2ccc(F)cc2)cc(C)c1F.
What is the InChIKey of (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The InChIKey is WVCGIOBBHJGFNT-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-11-9-15(10-12(2)17(11)21)25(23,24)22-8-7-16(20)18(22)13-3-5-14(19)6-4-13/h3-6,9-10,16,18H,7-8H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
(2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine has a molecular weight of 369.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-fluoro-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine is sourced from PubChem (CID 127036380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).