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

C21H23F4N3O4S — CID 59543697

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H23F4N3O4S/c1-19(2,3)18(30)28-10-13(9-15(28)17(29)27-20(11-26)6-7-20)33(31,32)16-5-4-12(22)8-14(16)21(23,24)25/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,27,29)/t13-,15+/m1/s1
InChIKeyHWMTWIDRVOILOR-HIFRSBDPSA-N
MW489.49 g/mol
LogP2.81
Rot. Bonds4

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

(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543697) has the molecular formula C21H23F4N3O4S and a molecular weight of 489.49 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59543697
Molecular FormulaC21H23F4N3O4S
Molecular Weight489.49 g/mol
Exact Mass489.13
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H23F4N3O4S/c1-19(2,3)18(30)28-10-13(9-15(28)17(29)27-20(11-26)6-7-20)33(31,32)16-5-4-12(22)8-14(16)21(23,24)25/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,27,29)/t13-,15+/m1/s1
InChIKeyHWMTWIDRVOILOR-HIFRSBDPSA-N
XLogP2.81
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59543697) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC(C)(C)C(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is HWMTWIDRVOILOR-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H23F4N3O4S/c1-19(2,3)18(30)28-10-13(9-15(28)17(29)27-20(11-26)6-7-20)33(31,32)16-5-4-12(22)8-14(16)21(23,24)25/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,27,29)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 489.49 g/mol, XLogP of 2.81, 4 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-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).