N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide

C22H15BrFN5O2 — CID 70642311

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H15BrFN5O2/c23-17-12-16(10-11-18(17)24)26-20(25)19-21(29-31-28-19)27-22(30)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,25,26)(H,27,29,30)
InChIKeyFIWHYADEBOIFHK-UHFFFAOYSA-N
MW480.30 g/mol
LogP4.93
Rot. Bonds5

About N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide (PubChem CID 70642311) has the molecular formula C22H15BrFN5O2 and a molecular weight of 480.30 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide
PubChem CID70642311
Molecular FormulaC22H15BrFN5O2
Molecular Weight480.30 g/mol
Exact Mass479.04
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H15BrFN5O2/c23-17-12-16(10-11-18(17)24)26-20(25)19-21(29-31-28-19)27-22(30)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,25,26)(H,27,29,30)
InChIKeyFIWHYADEBOIFHK-UHFFFAOYSA-N
XLogP4.93
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide (CID 70642311) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide?
The InChIKey is FIWHYADEBOIFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN5O2/c23-17-12-16(10-11-18(17)24)26-20(25)19-21(29-31-28-19)27-22(30)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,25,26)(H,27,29,30).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide has a molecular weight of 480.30 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide is sourced from PubChem (CID 70642311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).