1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione

C25H30FN3O4S — CID 53004248

IUPAC1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
SMILESCCCc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4cccc(F)c4)C(=O)C3=O)CC2)cc1
InChIInChI=1S/C25H30FN3O4S/c1-2-4-19-7-9-23(10-8-19)34(32,33)28-13-11-22(12-14-28)29-16-15-27(24(30)25(29)31)18-20-5-3-6-21(26)17-20/h3,5-10,17,22H,2,4,11-16,18H2,1H3
InChIKeyHTSLQFCFKLAQJN-UHFFFAOYSA-N
MW487.60 g/mol
LogP2.80
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione

1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione (PubChem CID 53004248) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
PubChem CID53004248
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
SMILESCCCc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4cccc(F)c4)C(=O)C3=O)CC2)cc1
InChIInChI=1S/C25H30FN3O4S/c1-2-4-19-7-9-23(10-8-19)34(32,33)28-13-11-22(12-14-28)29-16-15-27(24(30)25(29)31)18-20-5-3-6-21(26)17-20/h3,5-10,17,22H,2,4,11-16,18H2,1H3
InChIKeyHTSLQFCFKLAQJN-UHFFFAOYSA-N
XLogP2.80
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53084948
1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53023714
1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
CID 53084939
1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione
CID 53004232
1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]imidazolidin-2-one
CID 53083134
7-fluoro-3-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113862
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69434596
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083148
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 20930287
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-(4-propylphenyl)sulfonylpiperidine
CID 90617004

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione (CID 53004248) is 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione is CCCc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4cccc(F)c4)C(=O)C3=O)CC2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The InChIKey is HTSLQFCFKLAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-2-4-19-7-9-23(10-8-19)34(32,33)28-13-11-22(12-14-28)29-16-15-27(24(30)25(29)31)18-20-5-3-6-21(26)17-20/h3,5-10,17,22H,2,4,11-16,18H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione has a molecular weight of 487.60 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione is sourced from PubChem (CID 53004248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).