(2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide

C16H16F3N3O2 — CID 67461070

IUPAC(2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H16F3N3O2/c1-2-22-13(6-7-14(22)23)15(24)21-9-10-4-3-5-12(11(10)8-20)16(17,18)19/h3-5,13H,2,6-7,9H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyARZOBCVPNCJJCR-ZDUSSCGKSA-N
MW339.32 g/mol
LogP2.20
Rot. Bonds4

About (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67461070) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID67461070
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name(2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H16F3N3O2/c1-2-22-13(6-7-14(22)23)15(24)21-9-10-4-3-5-12(11(10)8-20)16(17,18)19/h3-5,13H,2,6-7,9H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyARZOBCVPNCJJCR-ZDUSSCGKSA-N
XLogP2.20
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide (CID 67461070) is (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide is CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1C#N.
What is the InChIKey of (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ARZOBCVPNCJJCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-2-22-13(6-7-14(22)23)15(24)21-9-10-4-3-5-12(11(10)8-20)16(17,18)19/h3-5,13H,2,6-7,9H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 339.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67461070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).