1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one

C30H33FN2O3 — CID 54267041

IUPAC1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccccc1C(=O)CCc1ccccc1
InChIInChI=1S/C30H33FN2O3/c1-22-19-33(23(2)18-32(22)20-25-12-15-26(31)16-13-25)30(35)21-36-29-11-7-6-10-27(29)28(34)17-14-24-8-4-3-5-9-24/h3-13,15-16,22-23H,14,17-21H2,1-2H3/t22-,23+/m0/s1
InChIKeyRHMORVOYEHVBKL-XZOQPEGZSA-N
MW488.60 g/mol
LogP5.14
Rot. Bonds9

About 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one

1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 54267041) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one
PubChem CID54267041
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccccc1C(=O)CCc1ccccc1
InChIInChI=1S/C30H33FN2O3/c1-22-19-33(23(2)18-32(22)20-25-12-15-26(31)16-13-25)30(35)21-36-29-11-7-6-10-27(29)28(34)17-14-24-8-4-3-5-9-24/h3-13,15-16,22-23H,14,17-21H2,1-2H3/t22-,23+/m0/s1
InChIKeyRHMORVOYEHVBKL-XZOQPEGZSA-N
XLogP5.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756
2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22263622
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-sulfanylphenoxy)ethanone
CID 69298429
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 54551285
methyl 3-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanoate
CID 54168573
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 54523571
3-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 69297305
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid
CID 54325820
2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid
CID 69297299
5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 22265227

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one (CID 54267041) is 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccccc1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is RHMORVOYEHVBKL-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-22-19-33(23(2)18-32(22)20-25-12-15-26(31)16-13-25)30(35)21-36-29-11-7-6-10-27(29)28(34)17-14-24-8-4-3-5-9-24/h3-13,15-16,22-23H,14,17-21H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 488.60 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 54267041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).