4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid

C18H17F3N2O5 — CID 120530778

IUPAC4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(NC(=O)c2ccnc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3N2O5/c19-18(20,21)11-28-15-10-12(7-8-22-15)17(26)23-13-3-5-14(6-4-13)27-9-1-2-16(24)25/h3-8,10H,1-2,9,11H2,(H,23,26)(H,24,25)
InChIKeyQRDGSTSJICDLGD-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.52
Rot. Bonds9

About 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid

4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid (PubChem CID 120530778) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid
PubChem CID120530778
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(NC(=O)c2ccnc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3N2O5/c19-18(20,21)11-28-15-10-12(7-8-22-15)17(26)23-13-3-5-14(6-4-13)27-9-1-2-16(24)25/h3-8,10H,1-2,9,11H2,(H,23,26)(H,24,25)
InChIKeyQRDGSTSJICDLGD-UHFFFAOYSA-N
XLogP3.52
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]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

2-[4-[2-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 120529047
4-[4-[(4-chlorophenyl)carbamoyl]phenoxy]butanoic acid
CID 20984298
5-phenyl-4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]pentanoic acid
CID 120547139
2-fluoro-N-[4-(2-methoxyethoxy)phenyl]pyridine-4-carboxamide
CID 61295120
N-[4-(2,2,2-trifluoroethoxy)phenyl]-2H-benzotriazole-5-carboxamide
CID 17468094
3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]propanoic acid
CID 120531851
4-methoxy-3-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]butanoic acid
CID 120532346
N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxamide
CID 136527634
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
CID 17481716
6-methoxy-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 134010368
methyl 5-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]-1H-pyrrole-2-carboxylate
CID 166213529

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid (CID 120530778) is 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(NC(=O)c2ccnc(OCC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid?
The InChIKey is QRDGSTSJICDLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c19-18(20,21)11-28-15-10-12(7-8-22-15)17(26)23-13-3-5-14(6-4-13)27-9-1-2-16(24)25/h3-8,10H,1-2,9,11H2,(H,23,26)(H,24,25).
What are the key properties of 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid?
4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid has a molecular weight of 398.34 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 120530778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).