1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide

C15H13F3N3O2+ — CID 8853641

IUPAC1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C15H12F3N3O2/c1-8(21-6-2-3-9(7-21)14(19)22)15(23)20-11-5-4-10(16)12(17)13(11)18/h2-8H,1H3,(H2-,19,20,22,23)/p+1/t8-/m1/s1
InChIKeyZLMVXFYFJRSYJE-MRVPVSSYSA-O
MW324.28 g/mol
LogP1.69
Rot. Bonds4

About 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide

1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide (PubChem CID 8853641) has the molecular formula C15H13F3N3O2+ and a molecular weight of 324.28 g/mol. Its IUPAC name is 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide
PubChem CID8853641
Molecular FormulaC15H13F3N3O2+
Molecular Weight324.28 g/mol
Exact Mass324.10
IUPAC Name1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C15H12F3N3O2/c1-8(21-6-2-3-9(7-21)14(19)22)15(23)20-11-5-4-10(16)12(17)13(11)18/h2-8H,1H3,(H2-,19,20,22,23)/p+1/t8-/m1/s1
InChIKeyZLMVXFYFJRSYJE-MRVPVSSYSA-O
XLogP1.69
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide with MolForge

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Related Compounds

1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide
CID 8831673
(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 8828200
1-(2-propan-2-ylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892439
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833989
2-propan-2-yl-1-(2,3,4-trifluorophenyl)guanidine
CID 62379789
3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid
CID 108892424
(2S)-2-(4-benzoylphenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7717807
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide (CID 8853641) is 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide is C[C@H](C(=O)Nc1ccc(F)c(F)c1F)[n+]1cccc(C(N)=O)c1.
What is the InChIKey of 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is ZLMVXFYFJRSYJE-MRVPVSSYSA-O. The full InChI is InChI=1S/C15H12F3N3O2/c1-8(21-6-2-3-9(7-21)14(19)22)15(23)20-11-5-4-10(16)12(17)13(11)18/h2-8H,1H3,(H2-,19,20,22,23)/p+1/t8-/m1/s1.
What are the key properties of 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide?
1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 324.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8853641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).