(2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C21H25F3N4O4 — CID 71744565

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)16-4-3-15(17(13-16)26-7-1-2-8-26)14-25-9-11-27(12-10-25)20(31)32-28-18(29)5-6-19(28)30/h3-4,13H,1-2,5-12,14H2
InChIKeyGXTNHGUBFQUYBK-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.62
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 71744565) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID71744565
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)16-4-3-15(17(13-16)26-7-1-2-8-26)14-25-9-11-27(12-10-25)20(31)32-28-18(29)5-6-19(28)30/h3-4,13H,1-2,5-12,14H2
InChIKeyGXTNHGUBFQUYBK-UHFFFAOYSA-N
XLogP2.62
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 71744565) is (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=C(ON1C(=O)CCC1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GXTNHGUBFQUYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c22-21(23,24)16-4-3-15(17(13-16)26-7-1-2-8-26)14-25-9-11-27(12-10-25)20(31)32-28-18(29)5-6-19(28)30/h3-4,13H,1-2,5-12,14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 454.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71744565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).