3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine

C18H27FN2O2S — CID 75526438

IUPAC3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine
SMILESCC1CCC(C)N1C1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H27FN2O2S/c1-14-5-6-15(2)21(14)18-4-3-11-20(12-18)24(22,23)13-16-7-9-17(19)10-8-16/h7-10,14-15,18H,3-6,11-13H2,1-2H3
InChIKeyLKZWBSWLAGAUKG-UHFFFAOYSA-N
MW354.49 g/mol
LogP2.99
Rot. Bonds4

About 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine

3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine (PubChem CID 75526438) has the molecular formula C18H27FN2O2S and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine
PubChem CID75526438
Molecular FormulaC18H27FN2O2S
Molecular Weight354.49 g/mol
Exact Mass354.18
IUPAC Name3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine
SMILESCC1CCC(C)N1C1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H27FN2O2S/c1-14-5-6-15(2)21(14)18-4-3-11-20(12-18)24(22,23)13-16-7-9-17(19)10-8-16/h7-10,14-15,18H,3-6,11-13H2,1-2H3
InChIKeyLKZWBSWLAGAUKG-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine?
The IUPAC name of 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine (CID 75526438) is 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine.
What is the SMILES notation for 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine?
The canonical SMILES for 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine is CC1CCC(C)N1C1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine?
The InChIKey is LKZWBSWLAGAUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2S/c1-14-5-6-15(2)21(14)18-4-3-11-20(12-18)24(22,23)13-16-7-9-17(19)10-8-16/h7-10,14-15,18H,3-6,11-13H2,1-2H3.
What are the key properties of 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine?
3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine has a molecular weight of 354.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine is sourced from PubChem (CID 75526438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).