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

C27H20ClF2N5O — CID 118463578

IUPAC3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccc(Cl)c3F)nc2c1
InChIInChI=1S/C27H20ClF2N5O/c28-20-4-1-3-19(24(20)30)26-25(16-6-9-18(29)10-7-16)34-21-11-8-17(15-22(21)35-26)27(36)33-12-2-5-23-31-13-14-32-23/h1,3-4,6-11,13-15H,2,5,12H2,(H,31,32)(H,33,36)
InChIKeyQSMZJZQTWWROFI-UHFFFAOYSA-N
MW503.94 g/mol
LogP5.98
Rot. Bonds7

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

3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463578) has the molecular formula C27H20ClF2N5O and a molecular weight of 503.94 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463578
Molecular FormulaC27H20ClF2N5O
Molecular Weight503.94 g/mol
Exact Mass503.13
IUPAC Name3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccc(Cl)c3F)nc2c1
InChIInChI=1S/C27H20ClF2N5O/c28-20-4-1-3-19(24(20)30)26-25(16-6-9-18(29)10-7-16)34-21-11-8-17(15-22(21)35-26)27(36)33-12-2-5-23-31-13-14-32-23/h1,3-4,6-11,13-15H,2,5,12H2,(H,31,32)(H,33,36)
InChIKeyQSMZJZQTWWROFI-UHFFFAOYSA-N
XLogP5.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.98
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-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463578) is 3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccc(Cl)c3F)nc2c1.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is QSMZJZQTWWROFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N5O/c28-20-4-1-3-19(24(20)30)26-25(16-6-9-18(29)10-7-16)34-21-11-8-17(15-22(21)35-26)27(36)33-12-2-5-23-31-13-14-32-23/h1,3-4,6-11,13-15H,2,5,12H2,(H,31,32)(H,33,36).
What are the key properties of 3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 503.94 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).