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

C28H31ClFN3O2 — CID 11167865

IUPAC2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1NCc1ccccc1
InChIInChI=1S/C28H31ClFN3O2/c1-20-17-33(21(2)16-32(20)18-23-8-11-25(30)12-9-23)28(34)19-35-27-13-10-24(29)14-26(27)31-15-22-6-4-3-5-7-22/h3-14,20-21,31H,15-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyQFEDYUMPKMMBQE-LEWJYISDSA-N
MW496.03 g/mol
LogP5.59
Rot. Bonds8

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

2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 11167865) has the molecular formula C28H31ClFN3O2 and a molecular weight of 496.03 g/mol. Its IUPAC name is 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID11167865
Molecular FormulaC28H31ClFN3O2
Molecular Weight496.03 g/mol
Exact Mass495.21
IUPAC Name2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1NCc1ccccc1
InChIInChI=1S/C28H31ClFN3O2/c1-20-17-33(21(2)16-32(20)18-23-8-11-25(30)12-9-23)28(34)19-35-27-13-10-24(29)14-26(27)31-15-22-6-4-3-5-7-22/h3-14,20-21,31H,15-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyQFEDYUMPKMMBQE-LEWJYISDSA-N
XLogP5.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 11167865) is 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1NCc1ccccc1.
What is the InChIKey of 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is QFEDYUMPKMMBQE-LEWJYISDSA-N. The full InChI is InChI=1S/C28H31ClFN3O2/c1-20-17-33(21(2)16-32(20)18-23-8-11-25(30)12-9-23)28(34)19-35-27-13-10-24(29)14-26(27)31-15-22-6-4-3-5-7-22/h3-14,20-21,31H,15-19H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 496.03 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-4-chlorophenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11167865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).