5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C17H15F3N2O4 — CID 19810643

IUPAC5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C1C(=O)N(CC2CC2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H15F3N2O4/c1-9(23)13-14(24)21(8-10-5-6-10)16(26)22(15(13)25)12-4-2-3-11(7-12)17(18,19)20/h2-4,7,10,13H,5-6,8H2,1H3
InChIKeyVSDAERAULGIMHU-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.62
Rot. Bonds4

About 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 19810643) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID19810643
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C1C(=O)N(CC2CC2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H15F3N2O4/c1-9(23)13-14(24)21(8-10-5-6-10)16(26)22(15(13)25)12-4-2-3-11(7-12)17(18,19)20/h2-4,7,10,13H,5-6,8H2,1H3
InChIKeyVSDAERAULGIMHU-UHFFFAOYSA-N
XLogP2.62
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 19810643) is 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is CC(=O)C1C(=O)N(CC2CC2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is VSDAERAULGIMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-9(23)13-14(24)21(8-10-5-6-10)16(26)22(15(13)25)12-4-2-3-11(7-12)17(18,19)20/h2-4,7,10,13H,5-6,8H2,1H3.
What are the key properties of 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 368.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 19810643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).