[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C20H27FN2O3S — CID 16668549

IUPAC[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C20H27FN2O3S/c1-27(25,26)22-10-8-15(9-11-22)20(24)23-18-6-7-19(23)13-16(12-18)14-2-4-17(21)5-3-14/h2-5,15-16,18-19H,6-13H2,1H3
InChIKeyDFKCBERYWXRRPT-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.73
Rot. Bonds3

About [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 16668549) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID16668549
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Name[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C20H27FN2O3S/c1-27(25,26)22-10-8-15(9-11-22)20(24)23-18-6-7-19(23)13-16(12-18)14-2-4-17(21)5-3-14/h2-5,15-16,18-19H,6-13H2,1H3
InChIKeyDFKCBERYWXRRPT-UHFFFAOYSA-N
XLogP2.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 16668549) is [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)CC1.
What is the InChIKey of [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is DFKCBERYWXRRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-27(25,26)22-10-8-15(9-11-22)20(24)23-18-6-7-19(23)13-16(12-18)14-2-4-17(21)5-3-14/h2-5,15-16,18-19H,6-13H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 394.51 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 16668549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).