[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

C25H32F2N2O3 — CID 56633922

IUPAC[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(COc2ccc(-c3ncc(CC)cn3)cc2F)CC1
InChIInChI=1S/C25H32F2N2O3/c1-3-5-6-21(26)25(30)32-20-10-7-18(8-11-20)16-31-23-12-9-19(13-22(23)27)24-28-14-17(4-2)15-29-24/h9,12-15,18,20-21H,3-8,10-11,16H2,1-2H3/t18?,20?,21-/m0/s1
InChIKeyUXWSULQMMULTBA-MNLRITNHSA-N
MW446.54 g/mol
LogP5.85
Rot. Bonds10

About [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56633922) has the molecular formula C25H32F2N2O3 and a molecular weight of 446.54 g/mol. Its IUPAC name is [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56633922
Molecular FormulaC25H32F2N2O3
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(COc2ccc(-c3ncc(CC)cn3)cc2F)CC1
InChIInChI=1S/C25H32F2N2O3/c1-3-5-6-21(26)25(30)32-20-10-7-18(8-11-20)16-31-23-12-9-19(13-22(23)27)24-28-14-17(4-2)15-29-24/h9,12-15,18,20-21H,3-8,10-11,16H2,1-2H3/t18?,20?,21-/m0/s1
InChIKeyUXWSULQMMULTBA-MNLRITNHSA-N
XLogP5.85
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate with MolForge

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Related Compounds

[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54095339
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624631
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 173349617
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
CID 56607554
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
(4-propylcyclohexyl) 4-(5-decylpyrimidin-2-yl)-2-fluorobenzoate
CID 21246815

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56633922) is [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCC[C@H](F)C(=O)OC1CCC(COc2ccc(-c3ncc(CC)cn3)cc2F)CC1.
What is the InChIKey of [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is UXWSULQMMULTBA-MNLRITNHSA-N. The full InChI is InChI=1S/C25H32F2N2O3/c1-3-5-6-21(26)25(30)32-20-10-7-18(8-11-20)16-31-23-12-9-19(13-22(23)27)24-28-14-17(4-2)15-29-24/h9,12-15,18,20-21H,3-8,10-11,16H2,1-2H3/t18?,20?,21-/m0/s1.
What are the key properties of [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 446.54 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56633922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).