3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide

C27H21ClF2N6 — CID 163696733

IUPAC3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide
SMILESN/C(=N\CCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(Cl)ccc3F)nc2c1
InChIInChI=1S/C27H21ClF2N6/c28-18-6-9-21(30)20(15-18)26-25(16-3-7-19(29)8-4-16)35-22-10-5-17(14-23(22)36-26)27(31)34-11-1-2-24-32-12-13-33-24/h3-10,12-15H,1-2,11H2,(H2,31,34)(H,32,33)
InChIKeyJXPCIUKOTBOMFG-UHFFFAOYSA-N
MW502.96 g/mol
LogP5.96
Rot. Bonds7

About 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide

3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide (PubChem CID 163696733) has the molecular formula C27H21ClF2N6 and a molecular weight of 502.96 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide
PubChem CID163696733
Molecular FormulaC27H21ClF2N6
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC Name3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide
SMILESN/C(=N\CCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(Cl)ccc3F)nc2c1
InChIInChI=1S/C27H21ClF2N6/c28-18-6-9-21(30)20(15-18)26-25(16-3-7-19(29)8-4-16)35-22-10-5-17(14-23(22)36-26)27(31)34-11-1-2-24-32-12-13-33-24/h3-10,12-15H,1-2,11H2,(H2,31,34)(H,32,33)
InChIKeyJXPCIUKOTBOMFG-UHFFFAOYSA-N
XLogP5.96
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide (CID 163696733) is 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide is N/C(=N\CCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(Cl)ccc3F)nc2c1.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide?
The InChIKey is JXPCIUKOTBOMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N6/c28-18-6-9-21(30)20(15-18)26-25(16-3-7-19(29)8-4-16)35-22-10-5-17(14-23(22)36-26)27(31)34-11-1-2-24-32-12-13-33-24/h3-10,12-15H,1-2,11H2,(H2,31,34)(H,32,33).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide?
3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide has a molecular weight of 502.96 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboximidamide is sourced from PubChem (CID 163696733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).