1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione

C24H21F7N2O3 — CID 88572297

IUPAC1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C(F)(F)CCN2C(=O)CC(=O)N(CCC(F)(F)c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C24H21F7N2O3/c1-15-2-4-16(5-3-15)22(25,26)10-12-32-19(34)14-20(35)33(21(32)36)13-11-23(27,28)17-6-8-18(9-7-17)24(29,30)31/h2-9H,10-14H2,1H3
InChIKeyNOWHESHKYNIUNV-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.86
Rot. Bonds8

About 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione

1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione (PubChem CID 88572297) has the molecular formula C24H21F7N2O3 and a molecular weight of 518.43 g/mol. Its IUPAC name is 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione
PubChem CID88572297
Molecular FormulaC24H21F7N2O3
Molecular Weight518.43 g/mol
Exact Mass518.14
IUPAC Name1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C(F)(F)CCN2C(=O)CC(=O)N(CCC(F)(F)c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C24H21F7N2O3/c1-15-2-4-16(5-3-15)22(25,26)10-12-32-19(34)14-20(35)33(21(32)36)13-11-23(27,28)17-6-8-18(9-7-17)24(29,30)31/h2-9H,10-14H2,1H3
InChIKeyNOWHESHKYNIUNV-UHFFFAOYSA-N
XLogP5.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione (CID 88572297) is 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione is Cc1ccc(C(F)(F)CCN2C(=O)CC(=O)N(CCC(F)(F)c3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is NOWHESHKYNIUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7N2O3/c1-15-2-4-16(5-3-15)22(25,26)10-12-32-19(34)14-20(35)33(21(32)36)13-11-23(27,28)17-6-8-18(9-7-17)24(29,30)31/h2-9H,10-14H2,1H3.
What are the key properties of 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione?
1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 518.43 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 88572297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).