6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one

C24H23ClF3N3O2 — CID 146791980

IUPAC6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one
SMILESCc1cc(C)cc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C24H23ClF3N3O2/c1-13-9-14(2)11-16(10-13)20-29-21(31-22(33)30-20)17-12-15(5-7-18(17)25)6-8-19(32)23(3,4)24(26,27)28/h5,7,9-12H,6,8H2,1-4H3,(H,29,30,31,33)
InChIKeyRVZUWJNSVGVRIN-UHFFFAOYSA-N
MW477.91 g/mol
LogP5.86
Rot. Bonds6

About 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one

6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 146791980) has the molecular formula C24H23ClF3N3O2 and a molecular weight of 477.91 g/mol. Its IUPAC name is 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one
PubChem CID146791980
Molecular FormulaC24H23ClF3N3O2
Molecular Weight477.91 g/mol
Exact Mass477.14
IUPAC Name6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one
SMILESCc1cc(C)cc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C24H23ClF3N3O2/c1-13-9-14(2)11-16(10-13)20-29-21(31-22(33)30-20)17-12-15(5-7-18(17)25)6-8-19(32)23(3,4)24(26,27)28/h5,7,9-12H,6,8H2,1-4H3,(H,29,30,31,33)
InChIKeyRVZUWJNSVGVRIN-UHFFFAOYSA-N
XLogP5.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.91
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one (CID 146791980) is 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one is Cc1cc(C)cc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)c1.
What is the InChIKey of 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is RVZUWJNSVGVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O2/c1-13-9-14(2)11-16(10-13)20-29-21(31-22(33)30-20)17-12-15(5-7-18(17)25)6-8-19(32)23(3,4)24(26,27)28/h5,7,9-12H,6,8H2,1-4H3,(H,29,30,31,33).
What are the key properties of 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 477.91 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 146791980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).