phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

C26H20FN3O3 — CID 72546279

IUPACphenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C26H20FN3O3/c27-23-16-29-12-11-24(23)30-25(31)18-9-10-20(15-28)22(14-18)17-5-4-6-19(13-17)26(32)33-21-7-2-1-3-8-21/h1-14,16H,15,28H2,(H,29,30,31)
InChIKeyKPZTWLUVYPPAPE-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.82
Rot. Bonds6

About phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (PubChem CID 72546279) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namephenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
PubChem CID72546279
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Namephenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C26H20FN3O3/c27-23-16-29-12-11-24(23)30-25(31)18-9-10-20(15-28)22(14-18)17-5-4-6-19(13-17)26(32)33-21-7-2-1-3-8-21/h1-14,16H,15,28H2,(H,29,30,31)
InChIKeyKPZTWLUVYPPAPE-UHFFFAOYSA-N
XLogP4.82
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The IUPAC name of phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (CID 72546279) is phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The InChIKey is KPZTWLUVYPPAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3/c27-23-16-29-12-11-24(23)30-25(31)18-9-10-20(15-28)22(14-18)17-5-4-6-19(13-17)26(32)33-21-7-2-1-3-8-21/h1-14,16H,15,28H2,(H,29,30,31).
What are the key properties of phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate has a molecular weight of 441.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 72546279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).