1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione

C19H22F2N4O2 — CID 121448799

IUPAC1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione
SMILESCc1ncc(C(=O)CCC(=O)N2CCN(c3cc(F)cc(F)c3)[C@@H](C)C2)[nH]1
InChIInChI=1S/C19H22F2N4O2/c1-12-11-24(5-6-25(12)16-8-14(20)7-15(21)9-16)19(27)4-3-18(26)17-10-22-13(2)23-17/h7-10,12H,3-6,11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyPFEYQBQDPYRECL-LBPRGKRZSA-N
MW376.41 g/mol
LogP2.70
Rot. Bonds5

About 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione

1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione (PubChem CID 121448799) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione
PubChem CID121448799
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione
SMILESCc1ncc(C(=O)CCC(=O)N2CCN(c3cc(F)cc(F)c3)[C@@H](C)C2)[nH]1
InChIInChI=1S/C19H22F2N4O2/c1-12-11-24(5-6-25(12)16-8-14(20)7-15(21)9-16)19(27)4-3-18(26)17-10-22-13(2)23-17/h7-10,12H,3-6,11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyPFEYQBQDPYRECL-LBPRGKRZSA-N
XLogP2.70
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 97238185
[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 97238184
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one
CID 134368759
3-(3-cyclopropylimidazol-4-yl)-1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]propan-1-one
CID 171432772
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
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione
CID 141489087
(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid
CID 142800650
1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione
CID 121449087
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
3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile
CID 121437613

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione?
The IUPAC name of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione (CID 121448799) is 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione is Cc1ncc(C(=O)CCC(=O)N2CCN(c3cc(F)cc(F)c3)[C@@H](C)C2)[nH]1.
What is the InChIKey of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione?
The InChIKey is PFEYQBQDPYRECL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-12-11-24(5-6-25(12)16-8-14(20)7-15(21)9-16)19(27)4-3-18(26)17-10-22-13(2)23-17/h7-10,12H,3-6,11H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione?
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione has a molecular weight of 376.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione is sourced from PubChem (CID 121448799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).