1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone

C22H27F2N3O2 — CID 147226565

IUPAC1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
SMILESCCc1cnc(N2CCC(CCCOc3cc(F)c(C(C)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C22H27F2N3O2/c1-3-16-13-25-22(26-14-16)27-8-6-17(7-9-27)5-4-10-29-18-11-19(23)21(15(2)28)20(24)12-18/h11-14,17H,3-10H2,1-2H3
InChIKeyCICBUUMWGYXGOA-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.60
Rot. Bonds8

About 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone

1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone (PubChem CID 147226565) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
PubChem CID147226565
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
SMILESCCc1cnc(N2CCC(CCCOc3cc(F)c(C(C)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C22H27F2N3O2/c1-3-16-13-25-22(26-14-16)27-8-6-17(7-9-27)5-4-10-29-18-11-19(23)21(15(2)28)20(24)12-18/h11-14,17H,3-10H2,1-2H3
InChIKeyCICBUUMWGYXGOA-UHFFFAOYSA-N
XLogP4.60
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate
CID 77107752
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide
CID 77106748
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 142719267
2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 121304342
2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165038784
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 77106546
1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 167070461
(3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929196
2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline
CID 77106350
2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 164773737
methyl 2-[2-fluoro-4-[3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 165404534
N-(2-aminoethyl)-2,6-dimethyl-4-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 44608374

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone?
The IUPAC name of 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone (CID 147226565) is 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone?
The canonical SMILES for 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone is CCc1cnc(N2CCC(CCCOc3cc(F)c(C(C)=O)c(F)c3)CC2)nc1.
What is the InChIKey of 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone?
The InChIKey is CICBUUMWGYXGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-3-16-13-25-22(26-14-16)27-8-6-17(7-9-27)5-4-10-29-18-11-19(23)21(15(2)28)20(24)12-18/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone?
1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone has a molecular weight of 403.47 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone is sourced from PubChem (CID 147226565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).