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

C17H24F2N2O2S — CID 42392649

IUPAC1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
SMILESCS(=O)(=O)N1CC[C@H](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/t14-/m0/s1
InChIKeyXNQZGBDGCCZECQ-AWEZNQCLSA-N
MW358.45 g/mol
LogP2.46
Rot. Bonds4

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

1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine (PubChem CID 42392649) has the molecular formula C17H24F2N2O2S and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
PubChem CID42392649
Molecular FormulaC17H24F2N2O2S
Molecular Weight358.45 g/mol
Exact Mass358.15
IUPAC Name1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
SMILESCS(=O)(=O)N1CC[C@H](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/t14-/m0/s1
InChIKeyXNQZGBDGCCZECQ-AWEZNQCLSA-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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Related Compounds

1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
CID 45212930
cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42307382
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232
1-[(2,3-difluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 54923675
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 42304355
1-[(2-fluorophenyl)methyl]-4-(1-propylsulfonylpiperidin-4-yl)piperidine
CID 155495769
methyl 5-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-5-oxopentanoate
CID 25490723
3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 45202534
(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 25376872
[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 107113381
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 47023387
4-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 39998547

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine (CID 42392649) is 1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine is CS(=O)(=O)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine?
The InChIKey is XNQZGBDGCCZECQ-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine?
1-[(2,3-difluorophenyl)methyl]-4-[(3R)-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-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine is sourced from PubChem (CID 42392649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).