2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione

C30H27BrF3N5O5 — CID 22339683

About 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione

2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339683) has the molecular formula C30H27BrF3N5O5 and a molecular weight of 674.47 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione
• PubChem CID: 22339683
• Molecular Formula: C30H27BrF3N5O5
• Molecular Weight: 674.47 g/mol
• Exact Mass: 673.11
• IUPAC Name: 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione
• SMILES: Cc1cc(-n2nc(C(=O)N3CCN(Cc4ccccc4C(F)(F)F)CC3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1
• InChI: InChI=1S/C30H27BrF3N5O5/c1-17-13-20(14-18(2)26(17)44-21-7-8-24(40)23(31)15-21)39-29(43)35-27(41)25(36-39)28(42)38-11-9-37(10-12-38)16-19-5-3-4-6-22(19)30(32,33)34/h3-8,13-15,40H,9-12,16H2,1-2H3,(H,35,41,43)
• InChIKey: NDWGIRLBHSPOBS-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.47
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione?

The IUPAC name of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione (CID 22339683) is 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione?

The canonical SMILES for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione is Cc1cc(-n2nc(C(=O)N3CCN(Cc4ccccc4C(F)(F)F)CC3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1.

What is the InChIKey of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione?

The InChIKey is NDWGIRLBHSPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF3N5O5/c1-17-13-20(14-18(2)26(17)44-21-7-8-24(40)23(31)15-21)39-29(43)35-27(41)25(36-39)28(42)38-11-9-37(10-12-38)16-19-5-3-4-6-22(19)30(32,33)34/h3-8,13-15,40H,9-12,16H2,1-2H3,(H,35,41,43).

What are the key properties of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione?

2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione has a molecular weight of 674.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).