3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione

C27H24Cl2F2N4O2 — CID 154470696

IUPAC3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione
SMILESCCC(F)(F)c1cccc(Nc2nc(=O)n(Cc3ccc(C)c(Cl)c3)c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H24Cl2F2N4O2/c1-3-27(30,31)20-5-4-6-22(14-20)32-24-33-25(36)35(16-19-8-7-17(2)23(29)13-19)26(37)34(24)15-18-9-11-21(28)12-10-18/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)
InChIKeyZEEOWIOFIYKUII-UHFFFAOYSA-N
MW545.42 g/mol
LogP6.36
Rot. Bonds8

About 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione

3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione (PubChem CID 154470696) has the molecular formula C27H24Cl2F2N4O2 and a molecular weight of 545.42 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione
PubChem CID154470696
Molecular FormulaC27H24Cl2F2N4O2
Molecular Weight545.42 g/mol
Exact Mass544.12
IUPAC Name3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione
SMILESCCC(F)(F)c1cccc(Nc2nc(=O)n(Cc3ccc(C)c(Cl)c3)c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H24Cl2F2N4O2/c1-3-27(30,31)20-5-4-6-22(14-20)32-24-33-25(36)35(16-19-8-7-17(2)23(29)13-19)26(37)34(24)15-18-9-11-21(28)12-10-18/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)
InChIKeyZEEOWIOFIYKUII-UHFFFAOYSA-N
XLogP6.36
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione (CID 154470696) is 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione is CCC(F)(F)c1cccc(Nc2nc(=O)n(Cc3ccc(C)c(Cl)c3)c(=O)n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is ZEEOWIOFIYKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F2N4O2/c1-3-27(30,31)20-5-4-6-22(14-20)32-24-33-25(36)35(16-19-8-7-17(2)23(29)13-19)26(37)34(24)15-18-9-11-21(28)12-10-18/h4-14H,3,15-16H2,1-2H3,(H,32,33,36).
What are the key properties of 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione?
3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 545.42 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 154470696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).