1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one

C31H39BrN6O3 — CID 166354372

IUPAC1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one
SMILESCc1cc(C)c(C)c(OCCC(=O)N2C[C@@H](C)N(Cc3cn(C4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@@H](C)C2)c1
InChIInChI=1S/C31H39BrN6O3/c1-20-14-21(2)24(5)29(15-20)41-13-11-30(39)35-16-22(3)37(23(4)17-35)18-26-19-38(34-33-26)28-10-12-36(31(28)40)27-8-6-25(32)7-9-27/h6-9,14-15,19,22-23,28H,10-13,16-18H2,1-5H3/t22-,23+,28?
InChIKeyZRBQFGNAHHHVLW-AELKHGAFSA-N
MW623.60 g/mol
LogP4.83
Rot. Bonds8

About 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one

1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one (PubChem CID 166354372) has the molecular formula C31H39BrN6O3 and a molecular weight of 623.60 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one
PubChem CID166354372
Molecular FormulaC31H39BrN6O3
Molecular Weight623.60 g/mol
Exact Mass622.23
IUPAC Name1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one
SMILESCc1cc(C)c(C)c(OCCC(=O)N2C[C@@H](C)N(Cc3cn(C4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@@H](C)C2)c1
InChIInChI=1S/C31H39BrN6O3/c1-20-14-21(2)24(5)29(15-20)41-13-11-30(39)35-16-22(3)37(23(4)17-35)18-26-19-38(34-33-26)28-10-12-36(31(28)40)27-8-6-25(32)7-9-27/h6-9,14-15,19,22-23,28H,10-13,16-18H2,1-5H3/t22-,23+,28?
InChIKeyZRBQFGNAHHHVLW-AELKHGAFSA-N
XLogP4.83
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one (CID 166354372) is 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one is Cc1cc(C)c(C)c(OCCC(=O)N2C[C@@H](C)N(Cc3cn(C4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@@H](C)C2)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one?
The InChIKey is ZRBQFGNAHHHVLW-AELKHGAFSA-N. The full InChI is InChI=1S/C31H39BrN6O3/c1-20-14-21(2)24(5)29(15-20)41-13-11-30(39)35-16-22(3)37(23(4)17-35)18-26-19-38(34-33-26)28-10-12-36(31(28)40)27-8-6-25(32)7-9-27/h6-9,14-15,19,22-23,28H,10-13,16-18H2,1-5H3/t22-,23+,28?.
What are the key properties of 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one?
1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one has a molecular weight of 623.60 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[3-(2,3,5-trimethylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 166354372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).