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

C20H19F3N4O3 — CID 58649705

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(OC(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C20H19F3N4O3/c1-19(2,3)16-13(24-10-25-16)9-15-18(29)26-14(17(28)27-15)8-11-5-4-6-12(7-11)30-20(21,22)23/h4-10H,1-3H3,(H,24,25)(H,26,29)(H,27,28)/b14-8-,15-9-
InChIKeyJBQUESSCVVYXTM-SFGFDRCGSA-N
MW420.39 g/mol
LogP1.64
Rot. Bonds3

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 58649705) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione
PubChem CID58649705
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(OC(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C20H19F3N4O3/c1-19(2,3)16-13(24-10-25-16)9-15-18(29)26-14(17(28)27-15)8-11-5-4-6-12(7-11)30-20(21,22)23/h4-10H,1-3H3,(H,24,25)(H,26,29)(H,27,28)/b14-8-,15-9-
InChIKeyJBQUESSCVVYXTM-SFGFDRCGSA-N
XLogP1.64
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione (CID 58649705) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(OC(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is JBQUESSCVVYXTM-SFGFDRCGSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-19(2,3)16-13(24-10-25-16)9-15-18(29)26-14(17(28)27-15)8-11-5-4-6-12(7-11)30-20(21,22)23/h4-10H,1-3H3,(H,24,25)(H,26,29)(H,27,28)/b14-8-,15-9-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 420.39 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 58649705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).