1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine

C17H24F2N2O2S — CID 45185231

IUPAC1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine
SMILESCS(=O)(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C17H24F2N2O2S/c1-24(22,23)21-10-7-14(12-21)13-5-8-20(9-6-13)11-15-3-2-4-16(18)17(15)19/h2-4,13-14H,5-12H2,1H3
InChIKeyXNQZGBDGCCZECQ-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.46
Rot. Bonds4

About 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine

1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine (PubChem CID 45185231) has the molecular formula C17H24F2N2O2S and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine
PubChem CID45185231
Molecular FormulaC17H24F2N2O2S
Molecular Weight358.45 g/mol
Exact Mass358.15
IUPAC Name1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine
SMILESCS(=O)(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C17H24F2N2O2S/c1-24(22,23)21-10-7-14(12-21)13-5-8-20(9-6-13)11-15-3-2-4-16(18)17(15)19/h2-4,13-14H,5-12H2,1H3
InChIKeyXNQZGBDGCCZECQ-UHFFFAOYSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine (CID 45185231) is 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine is CS(=O)(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine?
The InChIKey is XNQZGBDGCCZECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2S/c1-24(22,23)21-10-7-14(12-21)13-5-8-20(9-6-13)11-15-3-2-4-16(18)17(15)19/h2-4,13-14H,5-12H2,1H3.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine?
1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine has a molecular weight of 358.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-4-(1-methylsulfonylpyrrolidin-3-yl)piperidine is sourced from PubChem (CID 45185231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).