4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid

C22H22F3N3O5 — CID 44552613

IUPAC4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O3.C2HF3O2/c1-14-9-10-21-18(12-14)22-19(24)8-5-11-26-17-13-20(25)23(2)16-7-4-3-6-15(16)17;3-2(4,5)1(6)7/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,21,22,24);(H,6,7)
InChIKeyJAOINXWEFKZYIL-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.67
Rot. Bonds6

About 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid

4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 44552613) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID44552613
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O3.C2HF3O2/c1-14-9-10-21-18(12-14)22-19(24)8-5-11-26-17-13-20(25)23(2)16-7-4-3-6-15(16)17;3-2(4,5)1(6)7/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,21,22,24);(H,6,7)
InChIKeyJAOINXWEFKZYIL-UHFFFAOYSA-N
XLogP3.67
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid (CID 44552613) is 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid is Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JAOINXWEFKZYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.C2HF3O2/c1-14-9-10-21-18(12-14)22-19(24)8-5-11-26-17-13-20(25)23(2)16-7-4-3-6-15(16)17;3-2(4,5)1(6)7/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,21,22,24);(H,6,7).
What are the key properties of 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid?
4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44552613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).