1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone

C16H22F2N4O2 — CID 167831592

IUPAC1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCN(c3c(F)cncc3F)CC2)[C@H](O)C1
InChIInChI=1S/C16H22F2N4O2/c1-20-9-11(14(23)10-20)6-15(24)21-2-4-22(5-3-21)16-12(17)7-19-8-13(16)18/h7-8,11,14,23H,2-6,9-10H2,1H3/t11-,14-/m1/s1
InChIKeyUDMUBHXVSLASCY-BXUZGUMPSA-N
MW340.37 g/mol
LogP0.32
Rot. Bonds3

About 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone

1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone (PubChem CID 167831592) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone
PubChem CID167831592
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCN(c3c(F)cncc3F)CC2)[C@H](O)C1
InChIInChI=1S/C16H22F2N4O2/c1-20-9-11(14(23)10-20)6-15(24)21-2-4-22(5-3-21)16-12(17)7-19-8-13(16)18/h7-8,11,14,23H,2-6,9-10H2,1H3/t11-,14-/m1/s1
InChIKeyUDMUBHXVSLASCY-BXUZGUMPSA-N
XLogP0.32
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone (CID 167831592) is 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone is CN1C[C@@H](CC(=O)N2CCN(c3c(F)cncc3F)CC2)[C@H](O)C1.
What is the InChIKey of 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone?
The InChIKey is UDMUBHXVSLASCY-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c1-20-9-11(14(23)10-20)6-15(24)21-2-4-22(5-3-21)16-12(17)7-19-8-13(16)18/h7-8,11,14,23H,2-6,9-10H2,1H3/t11-,14-/m1/s1.
What are the key properties of 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone?
1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone has a molecular weight of 340.37 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluoro-4-pyridinyl)piperazin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 167831592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).