2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone

C30H36BrF2N5O — CID 166344559

About 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone

2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 166344559) has the molecular formula C30H36BrF2N5O and a molecular weight of 600.55 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 166344559
• Molecular Formula: C30H36BrF2N5O
• Molecular Weight: 600.55 g/mol
• Exact Mass: 599.21
• IUPAC Name: 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(C(=O)C(c2ccccc2Br)C2CCCCC2)C[C@H](C)N1Cc1cn(Cc2ccc(F)cc2F)nn1
• InChI: InChI=1S/C30H36BrF2N5O/c1-20-15-36(30(39)29(22-8-4-3-5-9-22)26-10-6-7-11-27(26)31)16-21(2)38(20)19-25-18-37(35-34-25)17-23-12-13-24(32)14-28(23)33/h6-7,10-14,18,20-22,29H,3-5,8-9,15-17,19H2,1-2H3/t20-,21+,29?
• InChIKey: SDIQEMSTYHHVJM-BTKIAVBMSA-N
• XLogP: 6.15
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.55
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone (CID 166344559) is 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)C(c2ccccc2Br)C2CCCCC2)C[C@H](C)N1Cc1cn(Cc2ccc(F)cc2F)nn1.

What is the InChIKey of 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is SDIQEMSTYHHVJM-BTKIAVBMSA-N. The full InChI is InChI=1S/C30H36BrF2N5O/c1-20-15-36(30(39)29(22-8-4-3-5-9-22)26-10-6-7-11-27(26)31)16-21(2)38(20)19-25-18-37(35-34-25)17-23-12-13-24(32)14-28(23)33/h6-7,10-14,18,20-22,29H,3-5,8-9,15-17,19H2,1-2H3/t20-,21+,29?.

What are the key properties of 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone?

2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 600.55 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromophenyl)-2-cyclohexyl-1-[(3R,5S)-4-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 166344559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).