(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid

C22H22F4N4O5 — CID 134154106

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21FN4O3.C2HF3O2/c1-20(2,3)17-13(22-10-23-17)9-15-19(27)24-14(18(26)25-15)7-11-5-6-12(21)16(8-11)28-4;3-2(4,5)1(6)7/h5-10H,1-4H3,(H,22,23)(H,24,27)(H,25,26);(H,6,7)/b14-7-,15-9-;
InChIKeyJBZNPJJUAYUVKP-AVHCXVIZSA-N
MW498.43 g/mol
LogP1.52
Rot. Bonds3

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 134154106) has the molecular formula C22H22F4N4O5 and a molecular weight of 498.43 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID134154106
Molecular FormulaC22H22F4N4O5
Molecular Weight498.43 g/mol
Exact Mass498.15
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21FN4O3.C2HF3O2/c1-20(2,3)17-13(22-10-23-17)9-15-19(27)24-14(18(26)25-15)7-11-5-6-12(21)16(8-11)28-4;3-2(4,5)1(6)7/h5-10H,1-4H3,(H,22,23)(H,24,27)(H,25,26);(H,6,7)/b14-7-,15-9-;
InChIKeyJBZNPJJUAYUVKP-AVHCXVIZSA-N
XLogP1.52
TPSA140.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 134154106) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is COc1cc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)ccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is JBZNPJJUAYUVKP-AVHCXVIZSA-N. The full InChI is InChI=1S/C20H21FN4O3.C2HF3O2/c1-20(2,3)17-13(22-10-23-17)9-15-19(27)24-14(18(26)25-15)7-11-5-6-12(21)16(8-11)28-4;3-2(4,5)1(6)7/h5-10H,1-4H3,(H,22,23)(H,24,27)(H,25,26);(H,6,7)/b14-7-,15-9-;.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 498.43 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-fluoro-3-methoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134154106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).