1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one

C31H41BrFN5O2 — CID 166344525

About 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one

1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one (PubChem CID 166344525) has the molecular formula C31H41BrFN5O2 and a molecular weight of 614.60 g/mol. Its IUPAC name is 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one
• PubChem CID: 166344525
• Molecular Formula: C31H41BrFN5O2
• Molecular Weight: 614.60 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one
• SMILES: Cc1cc(C(C)(C)C)ccc1OC(C)C(=O)N1C[C@@H](C)N(Cc2cn([C@H](C)c3ccc(Br)cc3F)nn2)[C@@H](C)C1
• InChI: InChI=1S/C31H41BrFN5O2/c1-19-13-24(31(6,7)8)9-12-29(19)40-23(5)30(39)36-15-20(2)37(21(3)16-36)17-26-18-38(35-34-26)22(4)27-11-10-25(32)14-28(27)33/h9-14,18,20-23H,15-17H2,1-8H3/t20-,21+,22-,23?/m1/s1
• InChIKey: QPIHFGUMVIKXHO-VNYJYPEVSA-N
• XLogP: 6.28
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one?

The IUPAC name of 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one (CID 166344525) is 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one.

What is the SMILES notation for 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one?

The canonical SMILES for 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one is Cc1cc(C(C)(C)C)ccc1OC(C)C(=O)N1C[C@@H](C)N(Cc2cn([C@H](C)c3ccc(Br)cc3F)nn2)[C@@H](C)C1.

What is the InChIKey of 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one?

The InChIKey is QPIHFGUMVIKXHO-VNYJYPEVSA-N. The full InChI is InChI=1S/C31H41BrFN5O2/c1-19-13-24(31(6,7)8)9-12-29(19)40-23(5)30(39)36-15-20(2)37(21(3)16-36)17-26-18-38(35-34-26)22(4)27-11-10-25(32)14-28(27)33/h9-14,18,20-23H,15-17H2,1-8H3/t20-,21+,22-,23?/m1/s1.

What are the key properties of 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one?

1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one has a molecular weight of 614.60 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(4-tert-butyl-2-methylphenoxy)propan-1-one is sourced from PubChem (CID 166344525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).