4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid

C21H17FN2O3 — CID 11639170

IUPAC4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
SMILESO=C(Cc1ccc(-c2ccc(C(=O)O)cc2)nc1)NCc1cccc(F)c1
InChIInChI=1S/C21H17FN2O3/c22-18-3-1-2-14(10-18)13-24-20(25)11-15-4-9-19(23-12-15)16-5-7-17(8-6-16)21(26)27/h1-10,12H,11,13H2,(H,24,25)(H,26,27)
InChIKeySDGPYVPSIUTXDZ-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.44
Rot. Bonds6

About 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid

4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid (PubChem CID 11639170) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
PubChem CID11639170
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
SMILESO=C(Cc1ccc(-c2ccc(C(=O)O)cc2)nc1)NCc1cccc(F)c1
InChIInChI=1S/C21H17FN2O3/c22-18-3-1-2-14(10-18)13-24-20(25)11-15-4-9-19(23-12-15)16-5-7-17(8-6-16)21(26)27/h1-10,12H,11,13H2,(H,24,25)(H,26,27)
InChIKeySDGPYVPSIUTXDZ-UHFFFAOYSA-N
XLogP3.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid (CID 11639170) is 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid is O=C(Cc1ccc(-c2ccc(C(=O)O)cc2)nc1)NCc1cccc(F)c1.
What is the InChIKey of 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid?
The InChIKey is SDGPYVPSIUTXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c22-18-3-1-2-14(10-18)13-24-20(25)11-15-4-9-19(23-12-15)16-5-7-17(8-6-16)21(26)27/h1-10,12H,11,13H2,(H,24,25)(H,26,27).
What are the key properties of 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid?
4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid has a molecular weight of 364.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 11639170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).