4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid

C12H14F3N3O3 — CID 79874313

IUPAC4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C12H14F3N3O3/c1-18(6-2-3-9(19)20)11-7(10(16)21)4-5-8(17-11)12(13,14)15/h4-5H,2-3,6H2,1H3,(H2,16,21)(H,19,20)
InChIKeyRILQEJQCDHZMCL-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.50
Rot. Bonds6

About 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid

4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid (PubChem CID 79874313) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid
PubChem CID79874313
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C12H14F3N3O3/c1-18(6-2-3-9(19)20)11-7(10(16)21)4-5-8(17-11)12(13,14)15/h4-5H,2-3,6H2,1H3,(H2,16,21)(H,19,20)
InChIKeyRILQEJQCDHZMCL-UHFFFAOYSA-N
XLogP1.50
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid (CID 79874313) is 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid is CN(CCCC(=O)O)c1nc(C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid?
The InChIKey is RILQEJQCDHZMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-18(6-2-3-9(19)20)11-7(10(16)21)4-5-8(17-11)12(13,14)15/h4-5H,2-3,6H2,1H3,(H2,16,21)(H,19,20).
What are the key properties of 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid?
4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid has a molecular weight of 305.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid is sourced from PubChem (CID 79874313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).