3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid

C9H8F3N3O3 — CID 110836262

IUPAC3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C9H8F3N3O3/c10-9(11,12)8-14-3-1-5(15-8)7(18)13-4-2-6(16)17/h1,3H,2,4H2,(H,13,18)(H,16,17)
InChIKeyXRWJNZLYSHCJAX-UHFFFAOYSA-N
MW263.17 g/mol
LogP0.70
Rot. Bonds4

About 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid

3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid (PubChem CID 110836262) has the molecular formula C9H8F3N3O3 and a molecular weight of 263.17 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid
PubChem CID110836262
Molecular FormulaC9H8F3N3O3
Molecular Weight263.17 g/mol
Exact Mass263.05
IUPAC Name3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C9H8F3N3O3/c10-9(11,12)8-14-3-1-5(15-8)7(18)13-4-2-6(16)17/h1,3H,2,4H2,(H,13,18)(H,16,17)
InChIKeyXRWJNZLYSHCJAX-UHFFFAOYSA-N
XLogP0.70
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid (CID 110836262) is 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid?
The InChIKey is XRWJNZLYSHCJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3/c10-9(11,12)8-14-3-1-5(15-8)7(18)13-4-2-6(16)17/h1,3H,2,4H2,(H,13,18)(H,16,17).
What are the key properties of 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid?
3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid has a molecular weight of 263.17 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 110836262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).