2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid

C14H14F3N3O4 — CID 139384568

IUPAC2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1)C(=O)O
InChIInChI=1S/C14H14F3N3O4/c1-3-13(2,11(21)22)20-12(23)19-9-4-5-10(8(6-9)7-18)24-14(15,16)17/h4-6H,3H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyOXQUPHYTWNEBQJ-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.83
Rot. Bonds5

About 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid

2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid (PubChem CID 139384568) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
PubChem CID139384568
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1)C(=O)O
InChIInChI=1S/C14H14F3N3O4/c1-3-13(2,11(21)22)20-12(23)19-9-4-5-10(8(6-9)7-18)24-14(15,16)17/h4-6H,3H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyOXQUPHYTWNEBQJ-UHFFFAOYSA-N
XLogP2.83
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid (CID 139384568) is 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid?
The InChIKey is OXQUPHYTWNEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-3-13(2,11(21)22)20-12(23)19-9-4-5-10(8(6-9)7-18)24-14(15,16)17/h4-6H,3H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid?
2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid has a molecular weight of 345.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 139384568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).