1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone

C33H49FN2O2 — CID 69295753

IUPAC1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone
SMILESC[C@@H]1CN(C(=O)COc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C33H49FN2O2/c1-22-19-36(23(2)18-35(22)20-24-12-14-26(34)15-13-24)29(37)21-38-30-27(32(6,7)8)16-25(31(3,4)5)17-28(30)33(9,10)11/h12-17,22-23H,18-21H2,1-11H3/t22-,23+/m1/s1
InChIKeyVQMDOZIRCBXVRZ-PKTZIBPZSA-N
MW524.77 g/mol
LogP7.22
Rot. Bonds5

About 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone

1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone (PubChem CID 69295753) has the molecular formula C33H49FN2O2 and a molecular weight of 524.77 g/mol. Its IUPAC name is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone
PubChem CID69295753
Molecular FormulaC33H49FN2O2
Molecular Weight524.77 g/mol
Exact Mass524.38
IUPAC Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone
SMILESC[C@@H]1CN(C(=O)COc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C33H49FN2O2/c1-22-19-36(23(2)18-35(22)20-24-12-14-26(34)15-13-24)29(37)21-38-30-27(32(6,7)8)16-25(31(3,4)5)17-28(30)33(9,10)11/h12-17,22-23H,18-21H2,1-11H3/t22-,23+/m1/s1
InChIKeyVQMDOZIRCBXVRZ-PKTZIBPZSA-N
XLogP7.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone?
The IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone (CID 69295753) is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone?
The canonical SMILES for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone is C[C@@H]1CN(C(=O)COc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone?
The InChIKey is VQMDOZIRCBXVRZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C33H49FN2O2/c1-22-19-36(23(2)18-35(22)20-24-12-14-26(34)15-13-24)29(37)21-38-30-27(32(6,7)8)16-25(31(3,4)5)17-28(30)33(9,10)11/h12-17,22-23H,18-21H2,1-11H3/t22-,23+/m1/s1.
What are the key properties of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone?
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone has a molecular weight of 524.77 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone is sourced from PubChem (CID 69295753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).