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

C26H22BrFN4O3 — CID 175979293

IUPAC3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]c(Br)nc1C=c1[nH]c(=O)c(=Cc2cccc(C(=O)c3ccc(F)cc3)c2)[nH]c1=O
InChIInChI=1S/C26H22BrFN4O3/c1-26(2,3)22-18(31-25(27)32-22)13-20-24(35)29-19(23(34)30-20)12-14-5-4-6-16(11-14)21(33)15-7-9-17(28)10-8-15/h4-13H,1-3H3,(H,29,35)(H,30,34)(H,31,32)
InChIKeySRERIHWXDXZTJI-UHFFFAOYSA-N
MW537.39 g/mol
LogP2.87
Rot. Bonds4

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

3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 175979293) has the molecular formula C26H22BrFN4O3 and a molecular weight of 537.39 g/mol. Its IUPAC name is 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID175979293
Molecular FormulaC26H22BrFN4O3
Molecular Weight537.39 g/mol
Exact Mass536.09
IUPAC Name3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]c(Br)nc1C=c1[nH]c(=O)c(=Cc2cccc(C(=O)c3ccc(F)cc3)c2)[nH]c1=O
InChIInChI=1S/C26H22BrFN4O3/c1-26(2,3)22-18(31-25(27)32-22)13-20-24(35)29-19(23(34)30-20)12-14-5-4-6-16(11-14)21(33)15-7-9-17(28)10-8-15/h4-13H,1-3H3,(H,29,35)(H,30,34)(H,31,32)
InChIKeySRERIHWXDXZTJI-UHFFFAOYSA-N
XLogP2.87
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione (CID 175979293) is 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]c(Br)nc1C=c1[nH]c(=O)c(=Cc2cccc(C(=O)c3ccc(F)cc3)c2)[nH]c1=O.
What is the InChIKey of 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is SRERIHWXDXZTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O3/c1-26(2,3)22-18(31-25(27)32-22)13-20-24(35)29-19(23(34)30-20)12-14-5-4-6-16(11-14)21(33)15-7-9-17(28)10-8-15/h4-13H,1-3H3,(H,29,35)(H,30,34)(H,31,32).
What are the key properties of 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 537.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).