3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid

C20H14F4N2O2 — CID 171358191

IUPAC3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1
InChIInChI=1S/C20H14F4N2O2/c21-16-7-14(19(27)28)8-17(9-16)25-10-12-1-6-18(26-11-12)13-2-4-15(5-3-13)20(22,23)24/h1-9,11,25H,10H2,(H,27,28)
InChIKeyUHJDOMZMXIOCJJ-UHFFFAOYSA-N
MW390.34 g/mol
LogP5.22
Rot. Bonds5

About 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid

3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid (PubChem CID 171358191) has the molecular formula C20H14F4N2O2 and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid
PubChem CID171358191
Molecular FormulaC20H14F4N2O2
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Name3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1
InChIInChI=1S/C20H14F4N2O2/c21-16-7-14(19(27)28)8-17(9-16)25-10-12-1-6-18(26-11-12)13-2-4-15(5-3-13)20(22,23)24/h1-9,11,25H,10H2,(H,27,28)
InChIKeyUHJDOMZMXIOCJJ-UHFFFAOYSA-N
XLogP5.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic 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 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid (CID 171358191) is 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid is O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1.
What is the InChIKey of 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid?
The InChIKey is UHJDOMZMXIOCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O2/c21-16-7-14(19(27)28)8-17(9-16)25-10-12-1-6-18(26-11-12)13-2-4-15(5-3-13)20(22,23)24/h1-9,11,25H,10H2,(H,27,28).
What are the key properties of 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid?
3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid has a molecular weight of 390.34 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]benzoic acid is sourced from PubChem (CID 171358191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).