1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C18H14ClF4NO4S — CID 66770864

IUPAC1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClF4NO4S/c19-13-7-10(5-6-14(13)20)24-9-11(8-15(24)17(25)26)29(27,28)16-4-2-1-3-12(16)18(21,22)23/h1-7,11,15H,8-9H2,(H,25,26)
InChIKeyGWIRNUBEGPIKDM-UHFFFAOYSA-N
MW451.83 g/mol
LogP4.00
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66770864) has the molecular formula C18H14ClF4NO4S and a molecular weight of 451.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID66770864
Molecular FormulaC18H14ClF4NO4S
Molecular Weight451.83 g/mol
Exact Mass451.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClF4NO4S/c19-13-7-10(5-6-14(13)20)24-9-11(8-15(24)17(25)26)29(27,28)16-4-2-1-3-12(16)18(21,22)23/h1-7,11,15H,8-9H2,(H,25,26)
InChIKeyGWIRNUBEGPIKDM-UHFFFAOYSA-N
XLogP4.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66770864) is 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is GWIRNUBEGPIKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4NO4S/c19-13-7-10(5-6-14(13)20)24-9-11(8-15(24)17(25)26)29(27,28)16-4-2-1-3-12(16)18(21,22)23/h1-7,11,15H,8-9H2,(H,25,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 451.83 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66770864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).