4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid

C23H21ClFN3O3 — CID 68909983

IUPAC4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Cl)ccc1CN(C)c1ccc(F)cn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21ClFN3O3/c1-14(15-3-5-16(6-4-15)23(30)31)27-22(29)20-11-18(24)8-7-17(20)13-28(2)21-10-9-19(25)12-26-21/h3-12,14H,13H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyJGIDKVCXILJVKY-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.70
Rot. Bonds7

About 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid

4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid (PubChem CID 68909983) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid
PubChem CID68909983
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Cl)ccc1CN(C)c1ccc(F)cn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21ClFN3O3/c1-14(15-3-5-16(6-4-15)23(30)31)27-22(29)20-11-18(24)8-7-17(20)13-28(2)21-10-9-19(25)12-26-21/h3-12,14H,13H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyJGIDKVCXILJVKY-UHFFFAOYSA-N
XLogP4.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid (CID 68909983) is 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid is CC(NC(=O)c1cc(Cl)ccc1CN(C)c1ccc(F)cn1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid?
The InChIKey is JGIDKVCXILJVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-14(15-3-5-16(6-4-15)23(30)31)27-22(29)20-11-18(24)8-7-17(20)13-28(2)21-10-9-19(25)12-26-21/h3-12,14H,13H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid?
4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid has a molecular weight of 441.89 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 68909983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).