1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C21H17F3N2O3 — CID 102401221

IUPAC1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(c2ccccc2)C(=O)N(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H17F3N2O3/c1-3-13-20(14-7-5-4-6-8-14)17(27)25(2)19(29)26(18(20)28)16-11-9-15(10-12-16)21(22,23)24/h3-12H,1,13H2,2H3
InChIKeyMNXUGGHDZSYRQV-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.14
Rot. Bonds4

About 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 102401221) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID102401221
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(c2ccccc2)C(=O)N(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H17F3N2O3/c1-3-13-20(14-7-5-4-6-8-14)17(27)25(2)19(29)26(18(20)28)16-11-9-15(10-12-16)21(22,23)24/h3-12H,1,13H2,2H3
InChIKeyMNXUGGHDZSYRQV-UHFFFAOYSA-N
XLogP4.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenyldihydro-2,4(1H,3H)-pyrimidinedione
CID 255219
5-[4-(Diethylamino)benzyl]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2274195
rac-1-oxo-2,3-diphenyl-N-(4-(trifluoromethyl)phenyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24952933
N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide
CID 56966490
(5E)-5-[4-(dimethylamino)benzylidene]-1-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1325392
Barbituric acid, 1,3,5-triphenyl-
CID 199868
5-[4-(dimethylamino)benzylidene]-1-[2-(4-fluorophenyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1325393
5-Phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 71523427
Barbituric acid, 5-cyclohexyl-1,3-diphenyl-
CID 14725
Barbituric acid, 1,5-diphenyl-
CID 205919
2,4(1H,3H)-Pyrimidinedione, dihydro-3-methyl-1-(4-(trifluoromethyl)phenyl)-
CID 3063672
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dicyclohexyl-5-[[4-(dimethylamino)phenyl]methyl]-
CID 21149970

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 102401221) is 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is C=CCC1(c2ccccc2)C(=O)N(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MNXUGGHDZSYRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-3-13-20(14-7-5-4-6-8-14)17(27)25(2)19(29)26(18(20)28)16-11-9-15(10-12-16)21(22,23)24/h3-12H,1,13H2,2H3.
What are the key properties of 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 402.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 102401221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).