2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one

C25H28Br2FN5O2 — CID 167808841

About 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one

2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 167808841) has the molecular formula C25H28Br2FN5O2 and a molecular weight of 609.34 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
• PubChem CID: 167808841
• Molecular Formula: C25H28Br2FN5O2
• Molecular Weight: 609.34 g/mol
• Exact Mass: 607.06
• IUPAC Name: 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
• SMILES: Cc1cccc(-n2cc(CN3[C@H](C)CN(C(=O)C(C)Oc4ccc(Br)cc4F)C[C@@H]3C)nn2)c1Br
• InChI: InChI=1S/C25H28Br2FN5O2/c1-15-6-5-7-22(24(15)27)33-14-20(29-30-33)13-32-16(2)11-31(12-17(32)3)25(34)18(4)35-23-9-8-19(26)10-21(23)28/h5-10,14,16-18H,11-13H2,1-4H3/t16-,17+,18?
• InChIKey: YPVBWDRDAKNVLG-JWTNVVGKSA-N
• XLogP: 5.13
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.34
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one?

The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one (CID 167808841) is 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one?

The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one is Cc1cccc(-n2cc(CN3[C@H](C)CN(C(=O)C(C)Oc4ccc(Br)cc4F)C[C@@H]3C)nn2)c1Br.

What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one?

The InChIKey is YPVBWDRDAKNVLG-JWTNVVGKSA-N. The full InChI is InChI=1S/C25H28Br2FN5O2/c1-15-6-5-7-22(24(15)27)33-14-20(29-30-33)13-32-16(2)11-31(12-17(32)3)25(34)18(4)35-23-9-8-19(26)10-21(23)28/h5-10,14,16-18H,11-13H2,1-4H3/t16-,17+,18?.

What are the key properties of 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one?

2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 609.34 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-fluorophenoxy)-1-[(3R,5S)-4-[[1-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 167808841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).