N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide

C20H16Cl2FN3O2 — CID 54579006

IUPACN-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide
SMILESCC(Oc1cc(NC(=O)c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H16Cl2FN3O2/c1-11(17-14(21)7-8-15(23)18(17)22)28-16-9-13(10-25-19(16)24)26-20(27)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,25)(H,26,27)
InChIKeyVMYRSZYEJHEZMA-UHFFFAOYSA-N
MW420.27 g/mol
LogP5.50
Rot. Bonds5

About N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide

N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide (PubChem CID 54579006) has the molecular formula C20H16Cl2FN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide
PubChem CID54579006
Molecular FormulaC20H16Cl2FN3O2
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC NameN-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide
SMILESCC(Oc1cc(NC(=O)c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H16Cl2FN3O2/c1-11(17-14(21)7-8-15(23)18(17)22)28-16-9-13(10-25-19(16)24)26-20(27)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,25)(H,26,27)
InChIKeyVMYRSZYEJHEZMA-UHFFFAOYSA-N
XLogP5.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.27
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide?
The IUPAC name of N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide (CID 54579006) is N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide?
The canonical SMILES for N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide is CC(Oc1cc(NC(=O)c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide?
The InChIKey is VMYRSZYEJHEZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2/c1-11(17-14(21)7-8-15(23)18(17)22)28-16-9-13(10-25-19(16)24)26-20(27)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,25)(H,26,27).
What are the key properties of N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide?
N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide has a molecular weight of 420.27 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide is sourced from PubChem (CID 54579006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).