(5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

C20H21FN2O3 — CID 96575295

IUPAC(5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
SMILESCc1cccc(N2C[C@H](C)N(C(=O)Cc3ccc(O)c(F)c3)CC2=O)c1
InChIInChI=1S/C20H21FN2O3/c1-13-4-3-5-16(8-13)23-11-14(2)22(12-20(23)26)19(25)10-15-6-7-18(24)17(21)9-15/h3-9,14,24H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyVSCRHUWYVKYAMF-AWEZNQCLSA-N
MW356.40 g/mol
LogP2.65
Rot. Bonds3

About (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

(5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one (PubChem CID 96575295) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
PubChem CID96575295
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
SMILESCc1cccc(N2C[C@H](C)N(C(=O)Cc3ccc(O)c(F)c3)CC2=O)c1
InChIInChI=1S/C20H21FN2O3/c1-13-4-3-5-16(8-13)23-11-14(2)22(12-20(23)26)19(25)10-15-6-7-18(24)17(21)9-15/h3-9,14,24H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyVSCRHUWYVKYAMF-AWEZNQCLSA-N
XLogP2.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
CID 70766347
(5R)-4-[2-(4-fluorophenoxy)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
CID 96572357
(5R)-4-[2-(3-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580506
(5R)-5-methyl-1-(3-methylphenyl)-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one
CID 96577675
(5S)-4-(2-hydroxy-3-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
CID 96579782
4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
CID 70779297
1-(3-chlorophenyl)-5-methyl-4-[2-(5-methylpyrazol-1-yl)acetyl]piperazin-2-one
CID 70709682
(5S)-1-(3-chlorophenyl)-4-(3,5-difluorobenzoyl)-5-methylpiperazin-2-one
CID 96576956
N-[2-(4-fluorophenyl)ethyl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120668
5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 70759970
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99817940
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one?
The IUPAC name of (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one (CID 96575295) is (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one.
What is the SMILES notation for (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one?
The canonical SMILES for (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one is Cc1cccc(N2C[C@H](C)N(C(=O)Cc3ccc(O)c(F)c3)CC2=O)c1.
What is the InChIKey of (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one?
The InChIKey is VSCRHUWYVKYAMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13-4-3-5-16(8-13)23-11-14(2)22(12-20(23)26)19(25)10-15-6-7-18(24)17(21)9-15/h3-9,14,24H,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one?
(5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one has a molecular weight of 356.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one is sourced from PubChem (CID 96575295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).