1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one

C19H24F2N4O2 — CID 134368759

IUPAC1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one
SMILESC[C@H]1CN(C(=O)CCC(O)c2cn(C)cn2)CCN1c1cc(F)cc(F)c1
InChIInChI=1S/C19H24F2N4O2/c1-13-10-24(5-6-25(13)16-8-14(20)7-15(21)9-16)19(27)4-3-18(26)17-11-23(2)12-22-17/h7-9,11-13,18,26H,3-6,10H2,1-2H3/t13-,18?/m0/s1
InChIKeyXJPXYQXDVALGBW-FVRDMJKUSA-N
MW378.42 g/mol
LogP2.25
Rot. Bonds5

About 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one

1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one (PubChem CID 134368759) has the molecular formula C19H24F2N4O2 and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one
PubChem CID134368759
Molecular FormulaC19H24F2N4O2
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one
SMILESC[C@H]1CN(C(=O)CCC(O)c2cn(C)cn2)CCN1c1cc(F)cc(F)c1
InChIInChI=1S/C19H24F2N4O2/c1-13-10-24(5-6-25(13)16-8-14(20)7-15(21)9-16)19(27)4-3-18(26)17-11-23(2)12-22-17/h7-9,11-13,18,26H,3-6,10H2,1-2H3/t13-,18?/m0/s1
InChIKeyXJPXYQXDVALGBW-FVRDMJKUSA-N
XLogP2.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one
CID 146265980
3-(3-cyclopropylimidazol-4-yl)-1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]propan-1-one
CID 171432772
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione
CID 121448799
1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one
CID 134368750
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione
CID 141489087
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione
CID 141489086
(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid
CID 142800650
3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile
CID 121437613
2-(4-fluorophenoxy)-1-(3-methyl-4-phenylpiperazin-1-yl)ethanone
CID 110707721
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 147941137
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 146043390

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one (CID 134368759) is 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one is C[C@H]1CN(C(=O)CCC(O)c2cn(C)cn2)CCN1c1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one?
The InChIKey is XJPXYQXDVALGBW-FVRDMJKUSA-N. The full InChI is InChI=1S/C19H24F2N4O2/c1-13-10-24(5-6-25(13)16-8-14(20)7-15(21)9-16)19(27)4-3-18(26)17-11-23(2)12-22-17/h7-9,11-13,18,26H,3-6,10H2,1-2H3/t13-,18?/m0/s1.
What are the key properties of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one?
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one has a molecular weight of 378.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one is sourced from PubChem (CID 134368759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).