phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

C27H22FN3O3 — CID 89287386

IUPACphenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C27H22FN3O3/c1-17(29)22-11-10-19(26(32)31-25-12-13-30-16-24(25)28)15-23(22)18-6-5-7-20(14-18)27(33)34-21-8-3-2-4-9-21/h2-17H,29H2,1H3,(H,30,31,32)
InChIKeyNYGZWENNEPILKG-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.38
Rot. Bonds6

About phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (PubChem CID 89287386) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namephenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
PubChem CID89287386
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Namephenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C27H22FN3O3/c1-17(29)22-11-10-19(26(32)31-25-12-13-30-16-24(25)28)15-23(22)18-6-5-7-20(14-18)27(33)34-21-8-3-2-4-9-21/h2-17H,29H2,1H3,(H,30,31,32)
InChIKeyNYGZWENNEPILKG-UHFFFAOYSA-N
XLogP5.38
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.38
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-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The IUPAC name of phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (CID 89287386) is phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is CC(N)c1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The InChIKey is NYGZWENNEPILKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-17(29)22-11-10-19(26(32)31-25-12-13-30-16-24(25)28)15-23(22)18-6-5-7-20(14-18)27(33)34-21-8-3-2-4-9-21/h2-17H,29H2,1H3,(H,30,31,32).
What are the key properties of phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate has a molecular weight of 455.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 89287386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).