1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one

C22H25FN2O3 — CID 164632922

IUPAC1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)CCN1C(=O)C[C@H](O)c1cccc(F)c1
InChIInChI=1S/C22H25FN2O3/c1-22(2)21(28)24(15-16-7-4-3-5-8-16)11-12-25(22)20(27)14-19(26)17-9-6-10-18(23)13-17/h3-10,13,19,26H,11-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyUOHNBWZBBCKWEF-IBGZPJMESA-N
MW384.45 g/mol
LogP2.90
Rot. Bonds5

About 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one

1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 164632922) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one
PubChem CID164632922
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)CCN1C(=O)C[C@H](O)c1cccc(F)c1
InChIInChI=1S/C22H25FN2O3/c1-22(2)21(28)24(15-16-7-4-3-5-8-16)11-12-25(22)20(27)14-19(26)17-9-6-10-18(23)13-17/h3-10,13,19,26H,11-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyUOHNBWZBBCKWEF-IBGZPJMESA-N
XLogP2.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
CID 118753509
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]propanamide
CID 44334299
(6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600771
(4-Fluorophenyl)-[4-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-methylpiperazin-1-yl]methanone
CID 10620306
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]propanamide
CID 44334260
4-[4-(Hydroxymethyl)benzoyl]-3-methyl-1-(4-methylbenzyl)piperazin-2-one
CID 46998537
[4-[2-(4-Fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-phenylmethanone
CID 53524249
2-(4-Fluorophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
CID 53530310
1-[4-[2-(4-Fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-phenylethanone
CID 56812942
(3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70681844
(3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione
CID 70686071
(3S,5S)-4-benzyl-3-[(S)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70686072

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one (CID 164632922) is 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)N(Cc2ccccc2)CCN1C(=O)C[C@H](O)c1cccc(F)c1.
What is the InChIKey of 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is UOHNBWZBBCKWEF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-22(2)21(28)24(15-16-7-4-3-5-8-16)11-12-25(22)20(27)14-19(26)17-9-6-10-18(23)13-17/h3-10,13,19,26H,11-12,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one?
1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 384.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 164632922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).