4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide

C26H35FN4O3 — CID 77106748

IUPAC4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide
SMILESCCc1cnc(N2CCC(CCCOc3ccc(C(=O)NC4CCC[C@@H]4O)c(F)c3)CC2)nc1
InChIInChI=1S/C26H35FN4O3/c1-2-18-16-28-26(29-17-18)31-12-10-19(11-13-31)5-4-14-34-20-8-9-21(22(27)15-20)25(33)30-23-6-3-7-24(23)32/h8-9,15-17,19,23-24,32H,2-7,10-14H2,1H3,(H,30,33)/t23?,24-/m0/s1
InChIKeyQENFNUPZQBMXIW-CGAIIQECSA-N
MW470.59 g/mol
LogP3.90
Rot. Bonds9

About 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide

4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide (PubChem CID 77106748) has the molecular formula C26H35FN4O3 and a molecular weight of 470.59 g/mol. Its IUPAC name is 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide.

Molecular Properties

Compound Name4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide
PubChem CID77106748
Molecular FormulaC26H35FN4O3
Molecular Weight470.59 g/mol
Exact Mass470.27
IUPAC Name4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide
SMILESCCc1cnc(N2CCC(CCCOc3ccc(C(=O)NC4CCC[C@@H]4O)c(F)c3)CC2)nc1
InChIInChI=1S/C26H35FN4O3/c1-2-18-16-28-26(29-17-18)31-12-10-19(11-13-31)5-4-14-34-20-8-9-21(22(27)15-20)25(33)30-23-6-3-7-24(23)32/h8-9,15-17,19,23-24,32H,2-7,10-14H2,1H3,(H,30,33)/t23?,24-/m0/s1
InChIKeyQENFNUPZQBMXIW-CGAIIQECSA-N
XLogP3.90
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 142719267
2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 142753266
2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 142753185
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 77106546
2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide
CID 142719257
1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 147226565
4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide
CID 58354796
2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 142753228
methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate
CID 77107752
methyl 2-[2-fluoro-4-[3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 165404534
2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide
CID 142753193
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide?
The IUPAC name of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide (CID 77106748) is 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide.
What is the SMILES notation for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide?
The canonical SMILES for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide is CCc1cnc(N2CCC(CCCOc3ccc(C(=O)NC4CCC[C@@H]4O)c(F)c3)CC2)nc1.
What is the InChIKey of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide?
The InChIKey is QENFNUPZQBMXIW-CGAIIQECSA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-2-18-16-28-26(29-17-18)31-12-10-19(11-13-31)5-4-14-34-20-8-9-21(22(27)15-20)25(33)30-23-6-3-7-24(23)32/h8-9,15-17,19,23-24,32H,2-7,10-14H2,1H3,(H,30,33)/t23?,24-/m0/s1.
What are the key properties of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide?
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide has a molecular weight of 470.59 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide is sourced from PubChem (CID 77106748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).