3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid

C19H14F2N2O2 — CID 110452398

IUPAC3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NC(c2ccncc2)c2ccc(F)cc2)c1
InChIInChI=1S/C19H14F2N2O2/c20-15-3-1-12(2-4-15)18(13-5-7-22-8-6-13)23-17-10-14(19(24)25)9-16(21)11-17/h1-11,18,23H,(H,24,25)
InChIKeyZVBNZMMLHBXXIJ-UHFFFAOYSA-N
MW340.33 g/mol
LogP4.26
Rot. Bonds5

About 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid

3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid (PubChem CID 110452398) has the molecular formula C19H14F2N2O2 and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid
PubChem CID110452398
Molecular FormulaC19H14F2N2O2
Molecular Weight340.33 g/mol
Exact Mass340.10
IUPAC Name3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NC(c2ccncc2)c2ccc(F)cc2)c1
InChIInChI=1S/C19H14F2N2O2/c20-15-3-1-12(2-4-15)18(13-5-7-22-8-6-13)23-17-10-14(19(24)25)9-16(21)11-17/h1-11,18,23H,(H,24,25)
InChIKeyZVBNZMMLHBXXIJ-UHFFFAOYSA-N
XLogP4.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(benzhydrylamino)-5-fluorobenzoate
CID 151322531
3-fluoro-N-[phenyl(pyridin-4-yl)methyl]aniline
CID 43608159
1-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 110452390
N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 99947033
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-phenylacetamide
CID 110442330
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-1-methylpyrazol-4-amine
CID 82538513
2-(azepan-1-yl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]acetamide
CID 91773846
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-morpholin-4-ylacetamide
CID 110444227
4-(4-fluorophenoxy)benzoic acid;pyridine
CID 139933963
4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid
CID 116908451
1-N'-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]cyclopropane-1,1-dicarboxamide
CID 99958111
3-fluoro-5-(2-hydroxypropylamino)benzoic acid
CID 82539772

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid (CID 110452398) is 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid is O=C(O)c1cc(F)cc(NC(c2ccncc2)c2ccc(F)cc2)c1.
What is the InChIKey of 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid?
The InChIKey is ZVBNZMMLHBXXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O2/c20-15-3-1-12(2-4-15)18(13-5-7-22-8-6-13)23-17-10-14(19(24)25)9-16(21)11-17/h1-11,18,23H,(H,24,25).
What are the key properties of 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid?
3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid has a molecular weight of 340.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid is sourced from PubChem (CID 110452398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).