1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one

C30H39BrFN5O3 — CID 166346735

About 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one

1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one (PubChem CID 166346735) has the molecular formula C30H39BrFN5O3 and a molecular weight of 616.58 g/mol. Its IUPAC name is 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one
• PubChem CID: 166346735
• Molecular Formula: C30H39BrFN5O3
• Molecular Weight: 616.58 g/mol
• Exact Mass: 615.22
• IUPAC Name: 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one
• SMILES: COc1ccc(CCC(C)(C)CC(=O)N2C[C@@H](C)N(Cc3cn(-c4ccc(Br)c(F)c4)nn3)[C@@H](C)C2)c(OC)c1
• InChI: InChI=1S/C30H39BrFN5O3/c1-20-16-35(29(38)15-30(3,4)12-11-22-7-9-25(39-5)14-28(22)40-6)17-21(2)36(20)18-23-19-37(34-33-23)24-8-10-26(31)27(32)13-24/h7-10,13-14,19-21H,11-12,15-18H2,1-6H3/t20-,21+
• InChIKey: BXODHELVYGTZJW-OYRHEFFESA-N
• XLogP: 5.66
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one (CID 166346735) is 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one.

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

The canonical SMILES for 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one is COc1ccc(CCC(C)(C)CC(=O)N2C[C@@H](C)N(Cc3cn(-c4ccc(Br)c(F)c4)nn3)[C@@H](C)C2)c(OC)c1.

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

The InChIKey is BXODHELVYGTZJW-OYRHEFFESA-N. The full InChI is InChI=1S/C30H39BrFN5O3/c1-20-16-35(29(38)15-30(3,4)12-11-22-7-9-25(39-5)14-28(22)40-6)17-21(2)36(20)18-23-19-37(34-33-23)24-8-10-26(31)27(32)13-24/h7-10,13-14,19-21H,11-12,15-18H2,1-6H3/t20-,21+.

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

1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one has a molecular weight of 616.58 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,4-dimethoxyphenyl)-3,3-dimethylpentan-1-one is sourced from PubChem (CID 166346735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).