N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide

C28H22F3N5O2 — CID 118463584

IUPACN-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(-c3cccc(OC(F)(F)F)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C28H22F3N5O2/c29-28(30,31)38-22-9-4-8-20(16-22)26-25(19-6-2-1-3-7-19)35-24-17-21(10-11-23(24)34-26)27(37)33-12-5-14-36-15-13-32-18-36/h1-4,6-11,13,15-18H,5,12,14H2,(H,33,37)
InChIKeyWPARWWLKHBCSGK-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.88
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide

N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide (PubChem CID 118463584) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
PubChem CID118463584
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(-c3cccc(OC(F)(F)F)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C28H22F3N5O2/c29-28(30,31)38-22-9-4-8-20(16-22)26-25(19-6-2-1-3-7-19)35-24-17-21(10-11-23(24)34-26)27(37)33-12-5-14-36-15-13-32-18-36/h1-4,6-11,13,15-18H,5,12,14H2,(H,33,37)
InChIKeyWPARWWLKHBCSGK-UHFFFAOYSA-N
XLogP5.88
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide (CID 118463584) is N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(-c3cccc(OC(F)(F)F)c3)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The InChIKey is WPARWWLKHBCSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c29-28(30,31)38-22-9-4-8-20(16-22)26-25(19-6-2-1-3-7-19)35-24-17-21(10-11-23(24)34-26)27(37)33-12-5-14-36-15-13-32-18-36/h1-4,6-11,13,15-18H,5,12,14H2,(H,33,37).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).