4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid

C11H12F3N3O3 — CID 122089424

IUPAC4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-3-5-15-8(6-7)17-10(20)16-4-1-2-9(18)19/h3,5-6H,1-2,4H2,(H,18,19)(H2,15,16,17,20)
InChIKeyVGILHGHFFKNGJV-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.09
Rot. Bonds5

About 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid

4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid (PubChem CID 122089424) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
PubChem CID122089424
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-3-5-15-8(6-7)17-10(20)16-4-1-2-9(18)19/h3,5-6H,1-2,4H2,(H,18,19)(H2,15,16,17,20)
InChIKeyVGILHGHFFKNGJV-UHFFFAOYSA-N
XLogP2.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 154798205
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
CID 122089428
4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122074596
6-(pyrazin-2-ylcarbamoylamino)hexanoic acid
CID 110492246
2-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethoxy]acetic acid
CID 79456751
4-[[6-(dimethylamino)pyrimidin-4-yl]carbamoylamino]butanoic acid
CID 122091891
4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid
CID 122013012
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid
CID 122003816

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid (CID 122089424) is 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid?
The InChIKey is VGILHGHFFKNGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)7-3-5-15-8(6-7)17-10(20)16-4-1-2-9(18)19/h3,5-6H,1-2,4H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid?
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid has a molecular weight of 291.23 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122089424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).