(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C23H23F6N3O6S — CID 59543496

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)CN2C(=O)C2(CO)CC2)CC1
InChIInChI=1S/C23H23F6N3O6S/c24-22(25,26)12-38-13-1-2-17(15(7-13)23(27,28)29)39(36,37)14-8-16(18(34)31-21(10-30)5-6-21)32(9-14)19(35)20(11-33)3-4-20/h1-2,7,14,16,33H,3-6,8-9,11-12H2,(H,31,34)/t14-,16+/m1/s1
InChIKeyZJXIPBGGLAPTMH-ZBFHGGJFSA-N
MW583.51 g/mol
LogP2.33
Rot. Bonds8

About (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543496) has the molecular formula C23H23F6N3O6S and a molecular weight of 583.51 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59543496
Molecular FormulaC23H23F6N3O6S
Molecular Weight583.51 g/mol
Exact Mass583.12
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)CN2C(=O)C2(CO)CC2)CC1
InChIInChI=1S/C23H23F6N3O6S/c24-22(25,26)12-38-13-1-2-17(15(7-13)23(27,28)29)39(36,37)14-8-16(18(34)31-21(10-30)5-6-21)32(9-14)19(35)20(11-33)3-4-20/h1-2,7,14,16,33H,3-6,8-9,11-12H2,(H,31,34)/t14-,16+/m1/s1
InChIKeyZJXIPBGGLAPTMH-ZBFHGGJFSA-N
XLogP2.33
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59543496) is (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)CN2C(=O)C2(CO)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZJXIPBGGLAPTMH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H23F6N3O6S/c24-22(25,26)12-38-13-1-2-17(15(7-13)23(27,28)29)39(36,37)14-8-16(18(34)31-21(10-30)5-6-21)32(9-14)19(35)20(11-33)3-4-20/h1-2,7,14,16,33H,3-6,8-9,11-12H2,(H,31,34)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 583.51 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).