6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one

C24H23Cl2F2N3O2 — CID 157459232

IUPAC6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one
SMILESCc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1Cl
InChIInChI=1S/C24H23Cl2F2N3O2/c1-13-5-8-15(12-18(13)26)20-29-21(31-22(33)30-20)16-11-14(6-9-17(16)25)7-10-19(32)23(2,3)24(4,27)28/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,29,30,31,33)
InChIKeyPQLOSROJEPAZOT-UHFFFAOYSA-N
MW494.37 g/mol
LogP6.30
Rot. Bonds7

About 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one

6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 157459232) has the molecular formula C24H23Cl2F2N3O2 and a molecular weight of 494.37 g/mol. Its IUPAC name is 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one
PubChem CID157459232
Molecular FormulaC24H23Cl2F2N3O2
Molecular Weight494.37 g/mol
Exact Mass493.11
IUPAC Name6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one
SMILESCc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1Cl
InChIInChI=1S/C24H23Cl2F2N3O2/c1-13-5-8-15(12-18(13)26)20-29-21(31-22(33)30-20)16-11-14(6-9-17(16)25)7-10-19(32)23(2,3)24(4,27)28/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,29,30,31,33)
InChIKeyPQLOSROJEPAZOT-UHFFFAOYSA-N
XLogP6.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
CID 159268011
4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
CID 158640988
6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-(4-propoxyphenyl)-1H-1,3,5-triazin-2-one
CID 158102368
N-[[4-chloro-3-[4-(4-hydroxy-3-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 138483053
N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 136965018
N-[[4-chloro-3-[4-(3,4-dimethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2-methoxypropanamide
CID 138483296
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one
CID 159398138
6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one
CID 149102096
[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
CID 136964694
N-[[4-chloro-3-[4-(3,5-ditert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159699
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
CID 167305080
N-[[4-chloro-3-[4-[3-(2-methoxypropan-2-yl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159727

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one (CID 157459232) is 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one is Cc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1Cl.
What is the InChIKey of 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is PQLOSROJEPAZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N3O2/c1-13-5-8-15(12-18(13)26)20-29-21(31-22(33)30-20)16-11-14(6-9-17(16)25)7-10-19(32)23(2,3)24(4,27)28/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,29,30,31,33).
What are the key properties of 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 494.37 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 157459232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).