6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline

C25H17F4N5 — CID 44545580

IUPAC6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline
SMILESCc1cccc(-c2[nH]c(Cc3ccc(F)c(C(F)(F)F)c3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C25H17F4N5/c1-14-3-2-4-20(32-14)24-23(16-6-8-19-21(13-16)31-10-9-30-19)33-22(34-24)12-15-5-7-18(26)17(11-15)25(27,28)29/h2-11,13H,12H2,1H3,(H,33,34)
InChIKeyVUMBDAOKNPPDER-UHFFFAOYSA-N
MW463.44 g/mol
LogP6.14
Rot. Bonds4

About 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline

6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline (PubChem CID 44545580) has the molecular formula C25H17F4N5 and a molecular weight of 463.44 g/mol. Its IUPAC name is 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline.

Molecular Properties

Compound Name6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline
PubChem CID44545580
Molecular FormulaC25H17F4N5
Molecular Weight463.44 g/mol
Exact Mass463.14
IUPAC Name6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline
SMILESCc1cccc(-c2[nH]c(Cc3ccc(F)c(C(F)(F)F)c3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C25H17F4N5/c1-14-3-2-4-20(32-14)24-23(16-6-8-19-21(13-16)31-10-9-30-19)33-22(34-24)12-15-5-7-18(26)17(11-15)25(27,28)29/h2-11,13H,12H2,1H3,(H,33,34)
InChIKeyVUMBDAOKNPPDER-UHFFFAOYSA-N
XLogP6.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline?
The IUPAC name of 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline (CID 44545580) is 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline.
What is the SMILES notation for 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline?
The canonical SMILES for 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline is Cc1cccc(-c2[nH]c(Cc3ccc(F)c(C(F)(F)F)c3)nc2-c2ccc3nccnc3c2)n1.
What is the InChIKey of 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline?
The InChIKey is VUMBDAOKNPPDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N5/c1-14-3-2-4-20(32-14)24-23(16-6-8-19-21(13-16)31-10-9-30-19)33-22(34-24)12-15-5-7-18(26)17(11-15)25(27,28)29/h2-11,13H,12H2,1H3,(H,33,34).
What are the key properties of 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline?
6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline has a molecular weight of 463.44 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline is sourced from PubChem (CID 44545580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).