1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione

C23H19F7N2O3 — CID 122705331

IUPAC1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(CC(F)(F)CN2C(=O)CC(=O)N(CC(F)(F)Cc3cccc(F)c3F)C2=O)c1F
InChIInChI=1S/C23H19F7N2O3/c1-13-4-2-5-14(19(13)25)9-22(27,28)11-31-17(33)8-18(34)32(21(31)35)12-23(29,30)10-15-6-3-7-16(24)20(15)26/h2-7H,8-12H2,1H3
InChIKeyUQLWBYXCOOUTAD-UHFFFAOYSA-N
MW504.40 g/mol
LogP4.65
Rot. Bonds8

About 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione

1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione (PubChem CID 122705331) has the molecular formula C23H19F7N2O3 and a molecular weight of 504.40 g/mol. Its IUPAC name is 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione
PubChem CID122705331
Molecular FormulaC23H19F7N2O3
Molecular Weight504.40 g/mol
Exact Mass504.13
IUPAC Name1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(CC(F)(F)CN2C(=O)CC(=O)N(CC(F)(F)Cc3cccc(F)c3F)C2=O)c1F
InChIInChI=1S/C23H19F7N2O3/c1-13-4-2-5-14(19(13)25)9-22(27,28)11-31-17(33)8-18(34)32(21(31)35)12-23(29,30)10-15-6-3-7-16(24)20(15)26/h2-7H,8-12H2,1H3
InChIKeyUQLWBYXCOOUTAD-UHFFFAOYSA-N
XLogP4.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione (CID 122705331) is 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione is Cc1cccc(CC(F)(F)CN2C(=O)CC(=O)N(CC(F)(F)Cc3cccc(F)c3F)C2=O)c1F.
What is the InChIKey of 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is UQLWBYXCOOUTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N2O3/c1-13-4-2-5-14(19(13)25)9-22(27,28)11-31-17(33)8-18(34)32(21(31)35)12-23(29,30)10-15-6-3-7-16(24)20(15)26/h2-7H,8-12H2,1H3.
What are the key properties of 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione?
1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 504.40 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-3-(2-fluoro-3-methylphenyl)propyl]-3-[3-(2,3-difluorophenyl)-2,2-difluoropropyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 122705331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).