(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone

C13H22F2N4O — CID 141127939

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCNCC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C13H22F2N4O/c14-13(15)1-4-19(9-13)12(20)11-7-10(8-17-11)18-5-2-16-3-6-18/h10-11,16-17H,1-9H2/t10-,11-/m0/s1
InChIKeyOSSGZAWRBISFKG-QWRGUYRKSA-N
MW288.34 g/mol
LogP-0.51
Rot. Bonds2

About (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone (PubChem CID 141127939) has the molecular formula C13H22F2N4O and a molecular weight of 288.34 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone
PubChem CID141127939
Molecular FormulaC13H22F2N4O
Molecular Weight288.34 g/mol
Exact Mass288.18
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCNCC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C13H22F2N4O/c14-13(15)1-4-19(9-13)12(20)11-7-10(8-17-11)18-5-2-16-3-6-18/h10-11,16-17H,1-9H2/t10-,11-/m0/s1
InChIKeyOSSGZAWRBISFKG-QWRGUYRKSA-N
XLogP-0.51
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone (CID 141127939) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCNCC2)CN1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone?
The InChIKey is OSSGZAWRBISFKG-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22F2N4O/c14-13(15)1-4-19(9-13)12(20)11-7-10(8-17-11)18-5-2-16-3-6-18/h10-11,16-17H,1-9H2/t10-,11-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone has a molecular weight of 288.34 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 141127939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).