(2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

C18H16F3N3O2S — CID 94081579

IUPAC(2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCC[C@H]2c2ccsc2)ccc1OCC(F)(F)F
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)11-26-16-4-3-14(8-13(16)9-22)23-17(25)24-6-1-2-15(24)12-5-7-27-10-12/h3-5,7-8,10,15H,1-2,6,11H2,(H,23,25)/t15-/m0/s1
InChIKeyXJBGDLKFWXYFDD-HNNXBMFYSA-N
MW395.41 g/mol
LogP4.93
Rot. Bonds4

About (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

(2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (PubChem CID 94081579) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
PubChem CID94081579
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name(2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCC[C@H]2c2ccsc2)ccc1OCC(F)(F)F
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)11-26-16-4-3-14(8-13(16)9-22)23-17(25)24-6-1-2-15(24)12-5-7-27-10-12/h3-5,7-8,10,15H,1-2,6,11H2,(H,23,25)/t15-/m0/s1
InChIKeyXJBGDLKFWXYFDD-HNNXBMFYSA-N
XLogP4.93
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (CID 94081579) is (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is N#Cc1cc(NC(=O)N2CCC[C@H]2c2ccsc2)ccc1OCC(F)(F)F.
What is the InChIKey of (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The InChIKey is XJBGDLKFWXYFDD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c19-18(20,21)11-26-16-4-3-14(8-13(16)9-22)23-17(25)24-6-1-2-15(24)12-5-7-27-10-12/h3-5,7-8,10,15H,1-2,6,11H2,(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
(2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 94081579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).