1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide

C14H12F3N3O4S — CID 98096482

IUPAC1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(SC(F)(F)F)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C14H12F3N3O4S/c1-19-11(22)9(12(23)20(2)13(19)24)10(21)18-7-3-5-8(6-4-7)25-14(15,16)17/h3-6,9H,1-2H3,(H,18,21)
InChIKeyLNFGNFRKMSPMIE-UHFFFAOYSA-N
MW375.33 g/mol
LogP1.90
Rot. Bonds3

About 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide

1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 98096482) has the molecular formula C14H12F3N3O4S and a molecular weight of 375.33 g/mol. Its IUPAC name is 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID98096482
Molecular FormulaC14H12F3N3O4S
Molecular Weight375.33 g/mol
Exact Mass375.05
IUPAC Name1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(SC(F)(F)F)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C14H12F3N3O4S/c1-19-11(22)9(12(23)20(2)13(19)24)10(21)18-7-3-5-8(6-4-7)25-14(15,16)17/h3-6,9H,1-2H3,(H,18,21)
InChIKeyLNFGNFRKMSPMIE-UHFFFAOYSA-N
XLogP1.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide (CID 98096482) is 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide is CN1C(=O)C(C(=O)Nc2ccc(SC(F)(F)F)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is LNFGNFRKMSPMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4S/c1-19-11(22)9(12(23)20(2)13(19)24)10(21)18-7-3-5-8(6-4-7)25-14(15,16)17/h3-6,9H,1-2H3,(H,18,21).
What are the key properties of 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide?
1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 375.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 98096482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).