2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H14F3N3O3 — CID 81060066

IUPAC2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(N(CC(=O)O)CC(F)(F)F)c(C(N)=O)c(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-6-3-8(10(11(16)21)7(2)17-6)18(4-9(19)20)5-12(13,14)15/h3H,4-5H2,1-2H3,(H2,16,21)(H,19,20)
InChIKeyVAJWPEUMQZHJGL-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.25
Rot. Bonds5

About 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 81060066) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID81060066
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(N(CC(=O)O)CC(F)(F)F)c(C(N)=O)c(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-6-3-8(10(11(16)21)7(2)17-6)18(4-9(19)20)5-12(13,14)15/h3H,4-5H2,1-2H3,(H2,16,21)(H,19,20)
InChIKeyVAJWPEUMQZHJGL-UHFFFAOYSA-N
XLogP1.25
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 81060066) is 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1cc(N(CC(=O)O)CC(F)(F)F)c(C(N)=O)c(C)n1.
What is the InChIKey of 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VAJWPEUMQZHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-6-3-8(10(11(16)21)7(2)17-6)18(4-9(19)20)5-12(13,14)15/h3H,4-5H2,1-2H3,(H2,16,21)(H,19,20).
What are the key properties of 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 305.26 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 81060066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).