[(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone

C28H28BrF2N5O3 — CID 166344954

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

[(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone (PubChem CID 166344954) has the molecular formula C28H28BrF2N5O3 and a molecular weight of 600.46 g/mol. Its IUPAC name is [(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone.

Molecular Properties

• Compound Name: [(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone
• PubChem CID: 166344954
• Molecular Formula: C28H28BrF2N5O3
• Molecular Weight: 600.46 g/mol
• Exact Mass: 599.13
• IUPAC Name: [(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)c2occc2-c2ccc(F)c(F)c2)C[C@H](C)N1Cc1cn(C[C@@H](O)c2cccc(Br)c2)nn1
• InChI: InChI=1S/C28H28BrF2N5O3/c1-17-12-34(28(38)27-23(8-9-39-27)19-6-7-24(30)25(31)11-19)13-18(2)36(17)15-22-14-35(33-32-22)16-26(37)20-4-3-5-21(29)10-20/h3-11,14,17-18,26,37H,12-13,15-16H2,1-2H3/t17-,18+,26-/m1/s1
• InChIKey: HWOGTXPBOOBLED-FIAZIHOUSA-N
• XLogP: 5.05
• TPSA: 87.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone (CID 166344954) is [(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone.

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

The canonical SMILES for [(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone is C[C@@H]1CN(C(=O)c2occc2-c2ccc(F)c(F)c2)C[C@H](C)N1Cc1cn(C[C@@H](O)c2cccc(Br)c2)nn1.

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

The InChIKey is HWOGTXPBOOBLED-FIAZIHOUSA-N. The full InChI is InChI=1S/C28H28BrF2N5O3/c1-17-12-34(28(38)27-23(8-9-39-27)19-6-7-24(30)25(31)11-19)13-18(2)36(17)15-22-14-35(33-32-22)16-26(37)20-4-3-5-21(29)10-20/h3-11,14,17-18,26,37H,12-13,15-16H2,1-2H3/t17-,18+,26-/m1/s1.

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

[(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone has a molecular weight of 600.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-4-[[1-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[3-(3,4-difluorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 166344954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).