1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one

C21H25ClFN3O2 — CID 134368750

IUPAC1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one
SMILESCc1ccc(C(O)CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)[C@@H](C)C2)cn1
InChIInChI=1S/C21H25ClFN3O2/c1-14-3-4-16(12-24-14)20(27)7-8-21(28)25-9-10-26(15(2)13-25)17-5-6-19(23)18(22)11-17/h3-6,11-12,15,20,27H,7-10,13H2,1-2H3/t15-,20?/m0/s1
InChIKeyUSAAVGYUCWQVMD-OOJLDXBWSA-N
MW405.90 g/mol
LogP3.73
Rot. Bonds5

About 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one

1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one (PubChem CID 134368750) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one
PubChem CID134368750
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one
SMILESCc1ccc(C(O)CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)[C@@H](C)C2)cn1
InChIInChI=1S/C21H25ClFN3O2/c1-14-3-4-16(12-24-14)20(27)7-8-21(28)25-9-10-26(15(2)13-25)17-5-6-19(23)18(22)11-17/h3-6,11-12,15,20,27H,7-10,13H2,1-2H3/t15-,20?/m0/s1
InChIKeyUSAAVGYUCWQVMD-OOJLDXBWSA-N
XLogP3.73
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.73
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
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 121437676
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one
CID 134368759
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454
1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione
CID 121449087
(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride
CID 159697399
N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide
CID 154981349
5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437573
5-cyclopropyl-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437603
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione
CID 121448799
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
(5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
CID 121438010

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one?
The IUPAC name of 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one (CID 134368750) is 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one.
What is the SMILES notation for 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one?
The canonical SMILES for 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one is Cc1ccc(C(O)CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)[C@@H](C)C2)cn1.
What is the InChIKey of 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one?
The InChIKey is USAAVGYUCWQVMD-OOJLDXBWSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-14-3-4-16(12-24-14)20(27)7-8-21(28)25-9-10-26(15(2)13-25)17-5-6-19(23)18(22)11-17/h3-6,11-12,15,20,27H,7-10,13H2,1-2H3/t15-,20?/m0/s1.
What are the key properties of 1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one?
1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one has a molecular weight of 405.90 g/mol, XLogP of 3.73, 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-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one is sourced from PubChem (CID 134368750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).