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

C25H33ClFN3O2 — CID 54459913

IUPAC2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCCN(CC)c1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C25H33ClFN3O2/c1-5-28(6-2)23-13-21(26)9-12-24(23)32-17-25(31)30-15-18(3)29(14-19(30)4)16-20-7-10-22(27)11-8-20/h7-13,18-19H,5-6,14-17H2,1-4H3/t18-,19+/m0/s1
InChIKeyXAWYVEUJMWOPLA-RBUKOAKNSA-N
MW462.01 g/mol
LogP4.83
Rot. Bonds8

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

2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 54459913) has the molecular formula C25H33ClFN3O2 and a molecular weight of 462.01 g/mol. Its IUPAC name is 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID54459913
Molecular FormulaC25H33ClFN3O2
Molecular Weight462.01 g/mol
Exact Mass461.22
IUPAC Name2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCCN(CC)c1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C25H33ClFN3O2/c1-5-28(6-2)23-13-21(26)9-12-24(23)32-17-25(31)30-15-18(3)29(14-19(30)4)16-20-7-10-22(27)11-8-20/h7-13,18-19H,5-6,14-17H2,1-4H3/t18-,19+/m0/s1
InChIKeyXAWYVEUJMWOPLA-RBUKOAKNSA-N
XLogP4.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.01
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
2-(2-acetyl-4-chlorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54360579
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078
1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea
CID 154315567
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
1-[1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethyl]-3-ethyl-1-methylurea
CID 11466506
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
CID 22263746

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 54459913) is 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CCN(CC)c1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is XAWYVEUJMWOPLA-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H33ClFN3O2/c1-5-28(6-2)23-13-21(26)9-12-24(23)32-17-25(31)30-15-18(3)29(14-19(30)4)16-20-7-10-22(27)11-8-20/h7-13,18-19H,5-6,14-17H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 462.01 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 54459913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).