(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide

C19H17F6N3O4S — CID 59543585

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C19H17F6N3O4S/c20-18(21,22)8-15(29)28-9-11(7-13(28)16(30)27-17(10-26)5-6-17)33(31,32)14-4-2-1-3-12(14)19(23,24)25/h1-4,11,13H,5-9H2,(H,27,30)/t11-,13+/m1/s1
InChIKeyXLDBVCNDEZKPHY-YPMHNXCESA-N
MW497.42 g/mol
LogP2.57
Rot. Bonds5

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide (PubChem CID 59543585) has the molecular formula C19H17F6N3O4S and a molecular weight of 497.42 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
PubChem CID59543585
Molecular FormulaC19H17F6N3O4S
Molecular Weight497.42 g/mol
Exact Mass497.08
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C19H17F6N3O4S/c20-18(21,22)8-15(29)28-9-11(7-13(28)16(30)27-17(10-26)5-6-17)33(31,32)14-4-2-1-3-12(14)19(23,24)25/h1-4,11,13H,5-9H2,(H,27,30)/t11-,13+/m1/s1
InChIKeyXLDBVCNDEZKPHY-YPMHNXCESA-N
XLogP2.57
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 52.57
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)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide (CID 59543585) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)CC(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is XLDBVCNDEZKPHY-YPMHNXCESA-N. The full InChI is InChI=1S/C19H17F6N3O4S/c20-18(21,22)8-15(29)28-9-11(7-13(28)16(30)27-17(10-26)5-6-17)33(31,32)14-4-2-1-3-12(14)19(23,24)25/h1-4,11,13H,5-9H2,(H,27,30)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 497.42 g/mol, XLogP of 2.57, 5 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)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).