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

C49H48Cl2F6N6O4 — CID 158259900

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

5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 158259900) has the molecular formula C49H48Cl2F6N6O4 and a molecular weight of 969.85 g/mol. Its IUPAC name is 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one
• PubChem CID: 158259900
• Molecular Formula: C49H48Cl2F6N6O4
• Molecular Weight: 969.85 g/mol
• Exact Mass: 968.30
• IUPAC Name: 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one
• SMILES: COc1nc(-c2ccc(C)c(C)c2)nc(-c2cc(CCC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1.Cc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1C
• InChI: InChI=1S/C25H25ClF3N3O2.C24H23ClF3N3O2/c1-14-6-9-17(12-15(14)2)21-30-22(32-23(31-21)34-5)18-13-16(7-10-19(18)26)8-11-20(33)24(3,4)25(27,28)29;1-13-5-8-16(11-14(13)2)20-29-21(31-22(33)30-20)17-12-15(6-9-18(17)25)7-10-19(32)23(3,4)24(26,27)28/h6-7,9-10,12-13H,8,11H2,1-5H3;5-6,8-9,11-12H,7,10H2,1-4H3,(H,29,30,31,33)
• InChIKey: GHTFNQXISKTWLO-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.85
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one?

The IUPAC name of 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one (CID 158259900) is 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one.

What is the SMILES notation for 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one?

The canonical SMILES for 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one is COc1nc(-c2ccc(C)c(C)c2)nc(-c2cc(CCC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1.Cc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1C.

What is the InChIKey of 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one?

The InChIKey is GHTFNQXISKTWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2.C24H23ClF3N3O2/c1-14-6-9-17(12-15(14)2)21-30-22(32-23(31-21)34-5)18-13-16(7-10-19(18)26)8-11-20(33)24(3,4)25(27,28)29;1-13-5-8-16(11-14(13)2)20-29-21(31-22(33)30-20)17-12-15(6-9-18(17)25)7-10-19(32)23(3,4)24(26,27)28/h6-7,9-10,12-13H,8,11H2,1-5H3;5-6,8-9,11-12H,7,10H2,1-4H3,(H,29,30,31,33).

What are the key properties of 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one?

5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 969.85 g/mol, XLogP of 12.43, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 158259900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).