(2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide

C15H16ClF3N2O2 — CID 67461494

IUPAC(2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H16ClF3N2O2/c1-2-21-12(5-6-13(21)22)14(23)20-8-9-3-4-11(16)10(7-9)15(17,18)19/h3-4,7,12H,2,5-6,8H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyHTGXTSGEIYVMJH-LBPRGKRZSA-N
MW348.75 g/mol
LogP2.99
Rot. Bonds4

About (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67461494) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID67461494
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Name(2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H16ClF3N2O2/c1-2-21-12(5-6-13(21)22)14(23)20-8-9-3-4-11(16)10(7-9)15(17,18)19/h3-4,7,12H,2,5-6,8H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyHTGXTSGEIYVMJH-LBPRGKRZSA-N
XLogP2.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide (CID 67461494) is (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide is CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is HTGXTSGEIYVMJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClF3N2O2/c1-2-21-12(5-6-13(21)22)14(23)20-8-9-3-4-11(16)10(7-9)15(17,18)19/h3-4,7,12H,2,5-6,8H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 348.75 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67461494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).