3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid

C18H23F3N2O4 — CID 162552615

IUPAC3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid
SMILESC=C(C)CCn1c(CC)c(C)cc(C(=O)NC(CC(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C18H23F3N2O4/c1-5-13-11(4)8-12(17(27)23(13)7-6-10(2)3)16(26)22-14(9-15(24)25)18(19,20)21/h8,14H,2,5-7,9H2,1,3-4H3,(H,22,26)(H,24,25)
InChIKeyMOBAGAUPHWDZMK-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.82
Rot. Bonds8

About 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid

3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid (PubChem CID 162552615) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid
PubChem CID162552615
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid
SMILESC=C(C)CCn1c(CC)c(C)cc(C(=O)NC(CC(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C18H23F3N2O4/c1-5-13-11(4)8-12(17(27)23(13)7-6-10(2)3)16(26)22-14(9-15(24)25)18(19,20)21/h8,14H,2,5-7,9H2,1,3-4H3,(H,22,26)(H,24,25)
InChIKeyMOBAGAUPHWDZMK-UHFFFAOYSA-N
XLogP2.82
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid (CID 162552615) is 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid is C=C(C)CCn1c(CC)c(C)cc(C(=O)NC(CC(=O)O)C(F)(F)F)c1=O.
What is the InChIKey of 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is MOBAGAUPHWDZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-5-13-11(4)8-12(17(27)23(13)7-6-10(2)3)16(26)22-14(9-15(24)25)18(19,20)21/h8,14H,2,5-7,9H2,1,3-4H3,(H,22,26)(H,24,25).
What are the key properties of 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 388.39 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-ethyl-5-methyl-1-(3-methylbut-3-enyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 162552615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).