4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

C13H15F3N2O5 — CID 118105976

IUPAC4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(NCCCC(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N2O3.C2HF3O2/c1-8(14)9-4-5-10(13-7-9)12-6-2-3-11(15)16;3-2(4,5)1(6)7/h4-5,7H,2-3,6H2,1H3,(H,12,13)(H,15,16);(H,6,7)
InChIKeyYMNDZXBYBGVSMN-UHFFFAOYSA-N
MW336.27 g/mol
LogP2.19
Rot. Bonds6

About 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118105976) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID118105976
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Name4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(NCCCC(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N2O3.C2HF3O2/c1-8(14)9-4-5-10(13-7-9)12-6-2-3-11(15)16;3-2(4,5)1(6)7/h4-5,7H,2-3,6H2,1H3,(H,12,13)(H,15,16);(H,6,7)
InChIKeyYMNDZXBYBGVSMN-UHFFFAOYSA-N
XLogP2.19
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-2-pyridinyl)amino]butanoic acid
CID 24698899
6-(nonylamino)pyridine-3-carboxylic acid
CID 20503604
6-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63002439
7-[(5-bromo-2-pyridinyl)amino]heptanoic acid
CID 24701669
6-[(5-bromo-2-pyridinyl)amino]hexanoic acid
CID 24704054
3-[(5-acetyl-2-pyridinyl)amino]-1-(azepan-1-yl)propan-1-one
CID 136519955
N,N-dimethyl-6-(5,5,5-trifluoropentylamino)pyridine-3-carboxamide
CID 115486588
6-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003848
ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
CID 79040244
6-[3-(cyclopropylamino)propylamino]pyridine-3-carboxylic acid
CID 61404521
6-(3-methylsulfinylpropylamino)pyridine-3-carboxamide
CID 115631413
N-(3-acetylphenyl)-6-(butylamino)pyridine-3-carboxamide
CID 109151637

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 118105976) is 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is CC(=O)c1ccc(NCCCC(=O)O)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YMNDZXBYBGVSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3.C2HF3O2/c1-8(14)9-4-5-10(13-7-9)12-6-2-3-11(15)16;3-2(4,5)1(6)7/h4-5,7H,2-3,6H2,1H3,(H,12,13)(H,15,16);(H,6,7).
What are the key properties of 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 336.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-2-pyridinyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118105976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).