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

C22H21F6N5O6 — CID 134154528

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccnc2)[nH]c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2.2C2HF3O2/c1-18(2,3)15-12(20-10-21-15)8-14-17(25)22-13(16(24)23-14)7-11-5-4-6-19-9-11;2*3-2(4,5)1(6)7/h4-10H,1-3H3,(H,20,21)(H,22,25)(H,23,24);2*(H,6,7)/b13-7-,14-8-;;
InChIKeyLDZGOBGOOIZPDI-MIXVCSNRSA-N
MW565.43 g/mol
LogP1.40
Rot. Bonds2

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134154528) has the molecular formula C22H21F6N5O6 and a molecular weight of 565.43 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid)
PubChem CID134154528
Molecular FormulaC22H21F6N5O6
Molecular Weight565.43 g/mol
Exact Mass565.14
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccnc2)[nH]c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2.2C2HF3O2/c1-18(2,3)15-12(20-10-21-15)8-14-17(25)22-13(16(24)23-14)7-11-5-4-6-19-9-11;2*3-2(4,5)1(6)7/h4-10H,1-3H3,(H,20,21)(H,22,25)(H,23,24);2*(H,6,7)/b13-7-,14-8-;;
InChIKeyLDZGOBGOOIZPDI-MIXVCSNRSA-N
XLogP1.40
TPSA181.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.43
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid) (CID 134154528) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccnc2)[nH]c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LDZGOBGOOIZPDI-MIXVCSNRSA-N. The full InChI is InChI=1S/C18H19N5O2.2C2HF3O2/c1-18(2,3)15-12(20-10-21-15)8-14-17(25)22-13(16(24)23-14)7-11-5-4-6-19-9-11;2*3-2(4,5)1(6)7/h4-10H,1-3H3,(H,20,21)(H,22,25)(H,23,24);2*(H,6,7)/b13-7-,14-8-;;.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid)?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.43 g/mol, XLogP of 1.40, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134154528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).