1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one

C15H21F2N3O2 — CID 126834571

IUPAC1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1CCN(CC(F)(F)CO)CC1
InChIInChI=1S/C15H21F2N3O2/c16-15(17,12-21)11-19-7-9-20(10-8-19)14(22)2-1-13-3-5-18-6-4-13/h3-6,21H,1-2,7-12H2
InChIKeyPSXBRIRCUYPDIS-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.79
Rot. Bonds6

About 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 126834571) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID126834571
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1CCN(CC(F)(F)CO)CC1
InChIInChI=1S/C15H21F2N3O2/c16-15(17,12-21)11-19-7-9-20(10-8-19)14(22)2-1-13-3-5-18-6-4-13/h3-6,21H,1-2,7-12H2
InChIKeyPSXBRIRCUYPDIS-UHFFFAOYSA-N
XLogP0.79
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95613223
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163
1-(3-pyridin-4-ylpropanoyl)piperidin-4-one
CID 82475134
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95334915
3-pyridin-4-yl-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 123982868
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 78898612
3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798892
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 43501406
4-[4-(3-pyridin-4-ylpropanoyl)piperazin-1-yl]benzenesulfonamide
CID 166184387
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 126834571) is 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one is O=C(CCc1ccncc1)N1CCN(CC(F)(F)CO)CC1.
What is the InChIKey of 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is PSXBRIRCUYPDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c16-15(17,12-21)11-19-7-9-20(10-8-19)14(22)2-1-13-3-5-18-6-4-13/h3-6,21H,1-2,7-12H2.
What are the key properties of 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 313.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 126834571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).