[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone

C18H26FN3O3S — CID 28559689

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccccc3F)CC2)C1
InChIInChI=1S/C18H26FN3O3S/c1-26(24,25)22-8-4-6-16(14-22)18(23)21-11-9-20(10-12-21)13-15-5-2-3-7-17(15)19/h2-3,5,7,16H,4,6,8-14H2,1H3/t16-/m0/s1
InChIKeyIZJLRYKXEMUMAS-INIZCTEOSA-N
MW383.49 g/mol
LogP1.14
Rot. Bonds4

About [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone (PubChem CID 28559689) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
PubChem CID28559689
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccccc3F)CC2)C1
InChIInChI=1S/C18H26FN3O3S/c1-26(24,25)22-8-4-6-16(14-22)18(23)21-11-9-20(10-12-21)13-15-5-2-3-7-17(15)19/h2-3,5,7,16H,4,6,8-14H2,1H3/t16-/m0/s1
InChIKeyIZJLRYKXEMUMAS-INIZCTEOSA-N
XLogP1.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559695
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559694
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559692
(4-benzylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 43922259
azepan-1-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 756318
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 29092944
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 134003179
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(oxan-4-yl)methanone
CID 113074079
1-cyclopentyl-4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 46654438
[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807250

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone (CID 28559689) is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone is CS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccccc3F)CC2)C1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone?
The InChIKey is IZJLRYKXEMUMAS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-26(24,25)22-8-4-6-16(14-22)18(23)21-11-9-20(10-12-21)13-15-5-2-3-7-17(15)19/h2-3,5,7,16H,4,6,8-14H2,1H3/t16-/m0/s1.
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone?
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone has a molecular weight of 383.49 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 28559689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).