1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide

C18H16F3N3O3 — CID 26329229

IUPAC1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide
SMILESO=C(N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)15-6-2-1-4-12(15)9-23-11-14(8-16(23)25)22-17(26)13-5-3-7-24(27)10-13/h1-7,10,14H,8-9,11H2,(H,22,26)/t14-/m1/s1
InChIKeyTXROVYVNLIQJKT-CQSZACIVSA-N
MW379.34 g/mol
LogP1.87
Rot. Bonds4

About 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide

1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide (PubChem CID 26329229) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide
PubChem CID26329229
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide
SMILESO=C(N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)15-6-2-1-4-12(15)9-23-11-14(8-16(23)25)22-17(26)13-5-3-7-24(27)10-13/h1-7,10,14H,8-9,11H2,(H,22,26)/t14-/m1/s1
InChIKeyTXROVYVNLIQJKT-CQSZACIVSA-N
XLogP1.87
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031134
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 56913627
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 56908965
2-amino-5-fluoro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031132
1-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-3-propylurea
CID 42567517
1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 45238724
2-methyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]furan-3-carboxamide
CID 42147175
2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 166031123
3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide
CID 42511312
4-methyl-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 45223682
4-methyl-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 95715611
5-methyl-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-imidazole-4-carboxamide
CID 95711175

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide (CID 26329229) is 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide is O=C(N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc[n+]([O-])c1.
What is the InChIKey of 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is TXROVYVNLIQJKT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)15-6-2-1-4-12(15)9-23-11-14(8-16(23)25)22-17(26)13-5-3-7-24(27)10-13/h1-7,10,14H,8-9,11H2,(H,22,26)/t14-/m1/s1.
What are the key properties of 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide?
1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 26329229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).