3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione

C26H23FN4O3 — CID 131700150

IUPAC3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione
SMILESCC(C)(C)c1nc[nH]c1CC1=NC(=O)C(Cc2cccc(C(=O)c3ccc(F)cc3)c2)=NC1=O
InChIInChI=1S/C26H23FN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)12-15-5-4-6-17(11-15)22(32)16-7-9-18(27)10-8-16/h4-11,14H,12-13H2,1-3H3,(H,28,29)
InChIKeyQHYULQZHPMPPIL-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.81
Rot. Bonds6

About 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione

3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione (PubChem CID 131700150) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione.

Molecular Properties

Compound Name3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione
PubChem CID131700150
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione
SMILESCC(C)(C)c1nc[nH]c1CC1=NC(=O)C(Cc2cccc(C(=O)c3ccc(F)cc3)c2)=NC1=O
InChIInChI=1S/C26H23FN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)12-15-5-4-6-17(11-15)22(32)16-7-9-18(27)10-8-16/h4-11,14H,12-13H2,1-3H3,(H,28,29)
InChIKeyQHYULQZHPMPPIL-UHFFFAOYSA-N
XLogP3.81
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione?
The IUPAC name of 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione (CID 131700150) is 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione.
What is the SMILES notation for 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione?
The canonical SMILES for 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione is CC(C)(C)c1nc[nH]c1CC1=NC(=O)C(Cc2cccc(C(=O)c3ccc(F)cc3)c2)=NC1=O.
What is the InChIKey of 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione?
The InChIKey is QHYULQZHPMPPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)12-15-5-4-6-17(11-15)22(32)16-7-9-18(27)10-8-16/h4-11,14H,12-13H2,1-3H3,(H,28,29).
What are the key properties of 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione?
3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione has a molecular weight of 458.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-6-[[3-(4-fluorobenzoyl)phenyl]methyl]pyrazine-2,5-dione is sourced from PubChem (CID 131700150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).