(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C21H23ClF3N3O5S — CID 46946415

About (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 46946415) has the molecular formula C21H23ClF3N3O5S and a molecular weight of 521.95 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 46946415
• Molecular Formula: C21H23ClF3N3O5S
• Molecular Weight: 521.95 g/mol
• Exact Mass: 521.10
• IUPAC Name: (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)C(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C21H23ClF3N3O5S/c1-12(2)19(30)28-9-14(8-16(28)18(29)27-20(10-26)5-6-20)34(31,32)17-4-3-13(7-15(17)22)33-11-21(23,24)25/h3-4,7,12,14,16H,5-6,8-9,11H2,1-2H3,(H,27,29)/t14-,16+/m1/s1
• InChIKey: FJQQMJINNDSFQB-ZBFHGGJFSA-N
• XLogP: 2.85
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.95
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 46946415) is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CC(C)C(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.

What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is FJQQMJINNDSFQB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H23ClF3N3O5S/c1-12(2)19(30)28-9-14(8-16(28)18(29)27-20(10-26)5-6-20)34(31,32)17-4-3-13(7-15(17)22)33-11-21(23,24)25/h3-4,7,12,14,16H,5-6,8-9,11H2,1-2H3,(H,27,29)/t14-,16+/m1/s1.

What are the key properties of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 521.95 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46946415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).