(2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C19H16F3NO5S — CID 142763120

IUPAC(2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)c1ccccc1
InChIInChI=1S/C19H16F3NO5S/c20-19(21,22)14-8-4-5-9-16(14)29(27,28)13-10-15(18(25)26)23(11-13)17(24)12-6-2-1-3-7-12/h1-9,13,15H,10-11H2,(H,25,26)/t13-,15+/m1/s1
InChIKeyHPZCISHIBXEKIR-HIFRSBDPSA-N
MW427.40 g/mol
LogP2.85
Rot. Bonds4

About (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 142763120) has the molecular formula C19H16F3NO5S and a molecular weight of 427.40 g/mol. Its IUPAC name is (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID142763120
Molecular FormulaC19H16F3NO5S
Molecular Weight427.40 g/mol
Exact Mass427.07
IUPAC Name(2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)c1ccccc1
InChIInChI=1S/C19H16F3NO5S/c20-19(21,22)14-8-4-5-9-16(14)29(27,28)13-10-15(18(25)26)23(11-13)17(24)12-6-2-1-3-7-12/h1-9,13,15H,10-11H2,(H,25,26)/t13-,15+/m1/s1
InChIKeyHPZCISHIBXEKIR-HIFRSBDPSA-N
XLogP2.85
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 142763120) is (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)c1ccccc1.
What is the InChIKey of (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is HPZCISHIBXEKIR-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H16F3NO5S/c20-19(21,22)14-8-4-5-9-16(14)29(27,28)13-10-15(18(25)26)23(11-13)17(24)12-6-2-1-3-7-12/h1-9,13,15H,10-11H2,(H,25,26)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 427.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142763120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).