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

C32H41BrN6O3 — CID 166354249

IUPAC1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)N2C[C@@H](C)N(Cc3cn(C4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@@H](C)C2)c1
InChIInChI=1S/C32H41BrN6O3/c1-20(2)28-12-7-21(3)15-30(28)42-24(6)31(40)36-16-22(4)38(23(5)17-36)18-26-19-39(35-34-26)29-13-14-37(32(29)41)27-10-8-25(33)9-11-27/h7-12,15,19-20,22-24,29H,13-14,16-18H2,1-6H3/t22-,23+,24?,29?
InChIKeyJDZQEXRFPOPIKB-JFTRACRPSA-N
MW637.62 g/mol
LogP5.34
Rot. Bonds8

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

1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one (PubChem CID 166354249) has the molecular formula C32H41BrN6O3 and a molecular weight of 637.62 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)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-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one
PubChem CID166354249
Molecular FormulaC32H41BrN6O3
Molecular Weight637.62 g/mol
Exact Mass636.24
IUPAC Name1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)N2C[C@@H](C)N(Cc3cn(C4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@@H](C)C2)c1
InChIInChI=1S/C32H41BrN6O3/c1-20(2)28-12-7-21(3)15-30(28)42-24(6)31(40)36-16-22(4)38(23(5)17-36)18-26-19-39(35-34-26)29-13-14-37(32(29)41)27-10-8-25(33)9-11-27/h7-12,15,19-20,22-24,29H,13-14,16-18H2,1-6H3/t22-,23+,24?,29?
InChIKeyJDZQEXRFPOPIKB-JFTRACRPSA-N
XLogP5.34
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)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-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one (CID 166354249) is 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)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-[2-(5-methyl-2-propan-2-ylphenoxy)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-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one is Cc1ccc(C(C)C)c(OC(C)C(=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-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one?
The InChIKey is JDZQEXRFPOPIKB-JFTRACRPSA-N. The full InChI is InChI=1S/C32H41BrN6O3/c1-20(2)28-12-7-21(3)15-30(28)42-24(6)31(40)36-16-22(4)38(23(5)17-36)18-26-19-39(35-34-26)29-13-14-37(32(29)41)27-10-8-25(33)9-11-27/h7-12,15,19-20,22-24,29H,13-14,16-18H2,1-6H3/t22-,23+,24?,29?.
What are the key properties of 1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one?
1-(4-bromophenyl)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one has a molecular weight of 637.62 g/mol, XLogP of 5.34, 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-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]methyl]triazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 166354249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).