4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide

C18H23F3N6O3 — CID 91817806

IUPAC4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)C(=O)C1=O
InChIInChI=1S/C18H23F3N6O3/c1-3-25-8-9-27(16(29)15(25)28)17(30)24-12-4-6-26(7-5-12)14-10-13(18(19,20)21)22-11(2)23-14/h10,12H,3-9H2,1-2H3,(H,24,30)
InChIKeyCCWLFZHUWGDFPQ-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.17
Rot. Bonds3

About 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 91817806) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID91817806
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)C(=O)C1=O
InChIInChI=1S/C18H23F3N6O3/c1-3-25-8-9-27(16(29)15(25)28)17(30)24-12-4-6-26(7-5-12)14-10-13(18(19,20)21)22-11(2)23-14/h10,12H,3-9H2,1-2H3,(H,24,30)
InChIKeyCCWLFZHUWGDFPQ-UHFFFAOYSA-N
XLogP1.17
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide (CID 91817806) is 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is CCWLFZHUWGDFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O3/c1-3-25-8-9-27(16(29)15(25)28)17(30)24-12-4-6-26(7-5-12)14-10-13(18(19,20)21)22-11(2)23-14/h10,12H,3-9H2,1-2H3,(H,24,30).
What are the key properties of 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 91817806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).