3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C27H20Cl2FN5O — CID 118463804

IUPAC3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C27H20Cl2FN5O/c28-20-9-5-17(14-21(20)29)26-25(16-3-7-19(30)8-4-16)34-22-10-6-18(15-23(22)35-26)27(36)33-11-1-2-24-31-12-13-32-24/h3-10,12-15H,1-2,11H2,(H,31,32)(H,33,36)
InChIKeyPEKSPRSEKGKYAO-UHFFFAOYSA-N
MW520.40 g/mol
LogP6.50
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463804) has the molecular formula C27H20Cl2FN5O and a molecular weight of 520.40 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463804
Molecular FormulaC27H20Cl2FN5O
Molecular Weight520.40 g/mol
Exact Mass519.10
IUPAC Name3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C27H20Cl2FN5O/c28-20-9-5-17(14-21(20)29)26-25(16-3-7-19(30)8-4-16)34-22-10-6-18(15-23(22)35-26)27(36)33-11-1-2-24-31-12-13-32-24/h3-10,12-15H,1-2,11H2,(H,31,32)(H,33,36)
InChIKeyPEKSPRSEKGKYAO-UHFFFAOYSA-N
XLogP6.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463804) is 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is PEKSPRSEKGKYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FN5O/c28-20-9-5-17(14-21(20)29)26-25(16-3-7-19(30)8-4-16)34-22-10-6-18(15-23(22)35-26)27(36)33-11-1-2-24-31-12-13-32-24/h3-10,12-15H,1-2,11H2,(H,31,32)(H,33,36).
What are the key properties of 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 520.40 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).