3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid

C19H27F3N2O4 — CID 69475812

IUPAC3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC(CC(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C19H27F3N2O4/c1-4-7-9-24-14(8-5-2)12(6-3)10-13(18(24)28)17(27)23-15(11-16(25)26)19(20,21)22/h10,15H,4-9,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyQFOHXTASQQNFBO-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.30
Rot. Bonds10

About 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid

3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 69475812) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID69475812
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC(CC(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C19H27F3N2O4/c1-4-7-9-24-14(8-5-2)12(6-3)10-13(18(24)28)17(27)23-15(11-16(25)26)19(20,21)22/h10,15H,4-9,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyQFOHXTASQQNFBO-UHFFFAOYSA-N
XLogP3.30
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid (CID 69475812) is 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid is CCCCn1c(CCC)c(CC)cc(C(=O)NC(CC(=O)O)C(F)(F)F)c1=O.
What is the InChIKey of 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is QFOHXTASQQNFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-4-7-9-24-14(8-5-2)12(6-3)10-13(18(24)28)17(27)23-15(11-16(25)26)19(20,21)22/h10,15H,4-9,11H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 404.43 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 69475812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).