4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid

C12H13F3N2O3 — CID 115596387

IUPAC4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H13F3N2O3/c1-17(6-2-3-10(18)19)11(20)9-5-4-8(7-16-9)12(13,14)15/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyYBDZTRAILOLOIP-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.04
Rot. Bonds5

About 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid

4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 115596387) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
PubChem CID115596387
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H13F3N2O3/c1-17(6-2-3-10(18)19)11(20)9-5-4-8(7-16-9)12(13,14)15/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyYBDZTRAILOLOIP-UHFFFAOYSA-N
XLogP2.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid (CID 115596387) is 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid?
The InChIKey is YBDZTRAILOLOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-17(6-2-3-10(18)19)11(20)9-5-4-8(7-16-9)12(13,14)15/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid?
4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 115596387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).