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

C27H30FN3O2 — CID 69299224

IUPAC2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(Nc3ccccc3)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C27H30FN3O2/c1-20-17-31(21(2)16-30(20)18-22-8-10-23(28)11-9-22)27(32)19-33-26-14-12-25(13-15-26)29-24-6-4-3-5-7-24/h3-15,20-21,29H,16-19H2,1-2H3/t20-,21+/m1/s1
InChIKeyYRJVVHQATPWNKK-RTWAWAEBSA-N
MW447.55 g/mol
LogP5.07
Rot. Bonds7

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

2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69299224) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69299224
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(Nc3ccccc3)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C27H30FN3O2/c1-20-17-31(21(2)16-30(20)18-22-8-10-23(28)11-9-22)27(32)19-33-26-14-12-25(13-15-26)29-24-6-4-3-5-7-24/h3-15,20-21,29H,16-19H2,1-2H3/t20-,21+/m1/s1
InChIKeyYRJVVHQATPWNKK-RTWAWAEBSA-N
XLogP5.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone
CID 70033763
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
2-(4-acetylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297277
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-heptoxyphenoxy)ethanone
CID 69295616
2-[4-(4-chlorobenzoyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264771
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 54443700

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69299224) is 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)COc2ccc(Nc3ccccc3)cc2)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is YRJVVHQATPWNKK-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-20-17-31(21(2)16-30(20)18-22-8-10-23(28)11-9-22)27(32)19-33-26-14-12-25(13-15-26)29-24-6-4-3-5-7-24/h3-15,20-21,29H,16-19H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 447.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69299224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).