(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C19H17F8N3O3S — CID 46946414

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C19H17F8N3O3S/c20-17(21,19(25,26)27)10-30-8-11(7-13(30)15(31)29-16(9-28)5-6-16)34(32,33)14-4-2-1-3-12(14)18(22,23)24/h1-4,11,13H,5-8,10H2,(H,29,31)/t11-,13+/m1/s1
InChIKeyDDKTYJJYOZPCDP-YPMHNXCESA-N
MW519.41 g/mol
LogP3.29
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46946414) has the molecular formula C19H17F8N3O3S and a molecular weight of 519.41 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46946414
Molecular FormulaC19H17F8N3O3S
Molecular Weight519.41 g/mol
Exact Mass519.09
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C19H17F8N3O3S/c20-17(21,19(25,26)27)10-30-8-11(7-13(30)15(31)29-16(9-28)5-6-16)34(32,33)14-4-2-1-3-12(14)18(22,23)24/h1-4,11,13H,5-8,10H2,(H,29,31)/t11-,13+/m1/s1
InChIKeyDDKTYJJYOZPCDP-YPMHNXCESA-N
XLogP3.29
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46946414) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2CC(F)(F)C(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DDKTYJJYOZPCDP-YPMHNXCESA-N. The full InChI is InChI=1S/C19H17F8N3O3S/c20-17(21,19(25,26)27)10-30-8-11(7-13(30)15(31)29-16(9-28)5-6-16)34(32,33)14-4-2-1-3-12(14)18(22,23)24/h1-4,11,13H,5-8,10H2,(H,29,31)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 519.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,3,3,3-pentafluoropropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46946414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).