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

C28H20ClF4N5O — CID 118463613

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-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(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C28H20ClF4N5O/c29-21-9-5-17(14-20(21)28(31,32)33)26-25(16-3-7-19(30)8-4-16)37-22-10-6-18(15-23(22)38-26)27(39)36-11-1-2-24-34-12-13-35-24/h3-10,12-15H,1-2,11H2,(H,34,35)(H,36,39)
InChIKeyYQBDRVHHQYJQNC-UHFFFAOYSA-N
MW553.95 g/mol
LogP6.86
Rot. Bonds7

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

3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463613) has the molecular formula C28H20ClF4N5O and a molecular weight of 553.95 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463613
Molecular FormulaC28H20ClF4N5O
Molecular Weight553.95 g/mol
Exact Mass553.13
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-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(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C28H20ClF4N5O/c29-21-9-5-17(14-20(21)28(31,32)33)26-25(16-3-7-19(30)8-4-16)37-22-10-6-18(15-23(22)38-26)27(39)36-11-1-2-24-34-12-13-35-24/h3-10,12-15H,1-2,11H2,(H,34,35)(H,36,39)
InChIKeyYQBDRVHHQYJQNC-UHFFFAOYSA-N
XLogP6.86
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.95
LogP ≤ 56.86
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-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463613) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-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(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is YQBDRVHHQYJQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N5O/c29-21-9-5-17(14-20(21)28(31,32)33)26-25(16-3-7-19(30)8-4-16)37-22-10-6-18(15-23(22)38-26)27(39)36-11-1-2-24-34-12-13-35-24/h3-10,12-15H,1-2,11H2,(H,34,35)(H,36,39).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 553.95 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).