1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one

C32H41BrN6O3 — CID 166354585

IUPAC1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one
SMILESC[C@@H]1CN(C(=O)COc2ccccc2C(C)(C)C)C[C@H](C)N1Cc1cn(C2CCCN(c3ccc(Br)cc3)C2=O)nn1
InChIInChI=1S/C32H41BrN6O3/c1-22-17-36(30(40)21-42-29-11-7-6-9-27(29)32(3,4)5)18-23(2)38(22)19-25-20-39(35-34-25)28-10-8-16-37(31(28)41)26-14-12-24(33)13-15-26/h6-7,9,11-15,20,22-23,28H,8,10,16-19,21H2,1-5H3/t22-,23+,28?
InChIKeyJDOVFPBKCNROLH-AELKHGAFSA-N
MW637.62 g/mol
LogP5.21
Rot. Bonds7

About 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one

1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one (PubChem CID 166354585) has the molecular formula C32H41BrN6O3 and a molecular weight of 637.62 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one
PubChem CID166354585
Molecular FormulaC32H41BrN6O3
Molecular Weight637.62 g/mol
Exact Mass636.24
IUPAC Name1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one
SMILESC[C@@H]1CN(C(=O)COc2ccccc2C(C)(C)C)C[C@H](C)N1Cc1cn(C2CCCN(c3ccc(Br)cc3)C2=O)nn1
InChIInChI=1S/C32H41BrN6O3/c1-22-17-36(30(40)21-42-29-11-7-6-9-27(29)32(3,4)5)18-23(2)38(22)19-25-20-39(35-34-25)28-10-8-16-37(31(28)41)26-14-12-24(33)13-15-26/h6-7,9,11-15,20,22-23,28H,8,10,16-19,21H2,1-5H3/t22-,23+,28?
InChIKeyJDOVFPBKCNROLH-AELKHGAFSA-N
XLogP5.21
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one (CID 166354585) is 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one is C[C@@H]1CN(C(=O)COc2ccccc2C(C)(C)C)C[C@H](C)N1Cc1cn(C2CCCN(c3ccc(Br)cc3)C2=O)nn1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one?
The InChIKey is JDOVFPBKCNROLH-AELKHGAFSA-N. The full InChI is InChI=1S/C32H41BrN6O3/c1-22-17-36(30(40)21-42-29-11-7-6-9-27(29)32(3,4)5)18-23(2)38(22)19-25-20-39(35-34-25)28-10-8-16-37(31(28)41)26-14-12-24(33)13-15-26/h6-7,9,11-15,20,22-23,28H,8,10,16-19,21H2,1-5H3/t22-,23+,28?.
What are the key properties of 1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one?
1-(4-bromophenyl)-3-[4-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one has a molecular weight of 637.62 g/mol, XLogP of 5.21, 7 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-[[(2R,6S)-4-[2-(2-tert-butylphenoxy)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]piperidin-2-one is sourced from PubChem (CID 166354585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).