1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one

C21H25F2N3O3 — CID 146265980

IUPAC1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one
SMILESCOc1ccc(C(O)CCC(=O)N2CCN(c3cc(F)cc(F)c3)[C@@H](C)C2)cn1
InChIInChI=1S/C21H25F2N3O3/c1-14-13-25(7-8-26(14)18-10-16(22)9-17(23)11-18)21(28)6-4-19(27)15-3-5-20(29-2)24-12-15/h3,5,9-12,14,19,27H,4,6-8,13H2,1-2H3/t14-,19?/m0/s1
InChIKeyFFFRMJAFBDRONO-KTQQKIMGSA-N
MW405.45 g/mol
LogP2.92
Rot. Bonds6

About 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one

1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one (PubChem CID 146265980) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one
PubChem CID146265980
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one
SMILESCOc1ccc(C(O)CCC(=O)N2CCN(c3cc(F)cc(F)c3)[C@@H](C)C2)cn1
InChIInChI=1S/C21H25F2N3O3/c1-14-13-25(7-8-26(14)18-10-16(22)9-17(23)11-18)21(28)6-4-19(27)15-3-5-20(29-2)24-12-15/h3,5,9-12,14,19,27H,4,6-8,13H2,1-2H3/t14-,19?/m0/s1
InChIKeyFFFRMJAFBDRONO-KTQQKIMGSA-N
XLogP2.92
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one
CID 134368750
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one
CID 134368759
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione
CID 121448799
3-(3-cyclopropylimidazol-4-yl)-1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]propan-1-one
CID 171432772
1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
CID 112510928
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione
CID 141489087
2-(4-fluorophenoxy)-1-(3-methyl-4-phenylpiperazin-1-yl)ethanone
CID 110707721
(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid
CID 142800650
1-(6-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 114938017
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
2-methoxy-1-(6-methoxy-3-pyridinyl)ethanol
CID 114937935
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 147941137

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one?
The IUPAC name of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one (CID 146265980) is 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one.
What is the SMILES notation for 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one?
The canonical SMILES for 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one is COc1ccc(C(O)CCC(=O)N2CCN(c3cc(F)cc(F)c3)[C@@H](C)C2)cn1.
What is the InChIKey of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one?
The InChIKey is FFFRMJAFBDRONO-KTQQKIMGSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-14-13-25(7-8-26(14)18-10-16(22)9-17(23)11-18)21(28)6-4-19(27)15-3-5-20(29-2)24-12-15/h3,5,9-12,14,19,27H,4,6-8,13H2,1-2H3/t14-,19?/m0/s1.
What are the key properties of 1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one?
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methoxy-3-pyridinyl)butan-1-one has a molecular weight of 405.45 g/mol, XLogP of 2.92, 6 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-(6-methoxy-3-pyridinyl)butan-1-one is sourced from PubChem (CID 146265980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).