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

C28H21F4N5O2 — CID 118463719

IUPAC2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIInChI=1S/C28H21F4N5O2/c29-20-9-6-17(7-10-20)25-26(18-3-1-4-21(15-18)39-28(30,31)32)37-23-16-19(8-11-22(23)36-25)27(38)35-12-2-5-24-33-13-14-34-24/h1,3-4,6-11,13-16H,2,5,12H2,(H,33,34)(H,35,38)
InChIKeyJDHLWUPHPAOELW-UHFFFAOYSA-N
MW535.50 g/mol
LogP6.09
Rot. Bonds8

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

2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide (PubChem CID 118463719) has the molecular formula C28H21F4N5O2 and a molecular weight of 535.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
PubChem CID118463719
Molecular FormulaC28H21F4N5O2
Molecular Weight535.50 g/mol
Exact Mass535.16
IUPAC Name2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIInChI=1S/C28H21F4N5O2/c29-20-9-6-17(7-10-20)25-26(18-3-1-4-21(15-18)39-28(30,31)32)37-23-16-19(8-11-22(23)36-25)27(38)35-12-2-5-24-33-13-14-34-24/h1,3-4,6-11,13-16H,2,5,12H2,(H,33,34)(H,35,38)
InChIKeyJDHLWUPHPAOELW-UHFFFAOYSA-N
XLogP6.09
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide
CID 118463473
2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463972
2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 123784850
3-(3-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463759
3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463748
3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1H-pyrazol-4-ylmethoxy)quinoxaline-6-carboxamide
CID 118463744
2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463564
N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide
CID 118463636
4-fluoro-N-[3-[3-(1H-imidazol-2-yl)propylamino]-3-oxopropyl]benzamide
CID 135115730
3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 118463936
3-(2-fluoro-5-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxyquinoxaline-6-carboxamide
CID 118463811
3-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
CID 115620189

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide (CID 118463719) is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cccc(OC(F)(F)F)c3)nc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The InChIKey is JDHLWUPHPAOELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O2/c29-20-9-6-17(7-10-20)25-26(18-3-1-4-21(15-18)39-28(30,31)32)37-23-16-19(8-11-22(23)36-25)27(38)35-12-2-5-24-33-13-14-34-24/h1,3-4,6-11,13-16H,2,5,12H2,(H,33,34)(H,35,38).
What are the key properties of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide has a molecular weight of 535.50 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).