2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H14F3N3O3 — CID 81059866

IUPAC2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(NC(C)(C(=O)O)C(F)(F)F)c(C(N)=O)c(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-5-4-7(8(9(16)19)6(2)17-5)18-11(3,10(20)21)12(13,14)15/h4H,1-3H3,(H2,16,19)(H,17,18)(H,20,21)
InChIKeyOMIGQYOTIAUDPX-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.61
Rot. Bonds4

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

2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 81059866) 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)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID81059866
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(NC(C)(C(=O)O)C(F)(F)F)c(C(N)=O)c(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-5-4-7(8(9(16)19)6(2)17-5)18-11(3,10(20)21)12(13,14)15/h4H,1-3H3,(H2,16,19)(H,17,18)(H,20,21)
InChIKeyOMIGQYOTIAUDPX-UHFFFAOYSA-N
XLogP1.61
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.61
H-Bond Donors ≤ 53
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)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 81059866) is 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1cc(NC(C)(C(=O)O)C(F)(F)F)c(C(N)=O)c(C)n1.
What is the InChIKey of 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is OMIGQYOTIAUDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-5-4-7(8(9(16)19)6(2)17-5)18-11(3,10(20)21)12(13,14)15/h4H,1-3H3,(H2,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 305.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 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)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 81059866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).