[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

C28H38F2N2O3 — CID 54073584

IUPAC[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCc1cnc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)c(F)c2)nc1
InChIInChI=1S/C28H38F2N2O3/c1-3-5-7-8-21-17-31-27(32-18-21)22-12-15-26(25(30)16-22)34-19-20-10-13-23(14-11-20)35-28(33)24(29)9-6-4-2/h12,15-18,20,23-24H,3-11,13-14,19H2,1-2H3/t20?,23?,24-/m0/s1
InChIKeyMIDXDQNSBGAKSL-BOYUCYPVSA-N
MW488.62 g/mol
LogP7.02
Rot. Bonds13

About [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 54073584) has the molecular formula C28H38F2N2O3 and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID54073584
Molecular FormulaC28H38F2N2O3
Molecular Weight488.62 g/mol
Exact Mass488.29
IUPAC Name[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCc1cnc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)c(F)c2)nc1
InChIInChI=1S/C28H38F2N2O3/c1-3-5-7-8-21-17-31-27(32-18-21)22-12-15-26(25(30)16-22)34-19-20-10-13-23(14-11-20)35-28(33)24(29)9-6-4-2/h12,15-18,20,23-24H,3-11,13-14,19H2,1-2H3/t20?,23?,24-/m0/s1
InChIKeyMIDXDQNSBGAKSL-BOYUCYPVSA-N
XLogP7.02
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate with MolForge

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Related Compounds

[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56633922
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674
2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 173349617
[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54095339
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
(4-propylcyclohexyl) 4-(5-decylpyrimidin-2-yl)-2-fluorobenzoate
CID 21246815
(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 21246978
(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
CID 21247084

Frequently Asked Questions

What is the IUPAC name of [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 54073584) is [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCc1cnc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)c(F)c2)nc1.
What is the InChIKey of [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is MIDXDQNSBGAKSL-BOYUCYPVSA-N. The full InChI is InChI=1S/C28H38F2N2O3/c1-3-5-7-8-21-17-31-27(32-18-21)22-12-15-26(25(30)16-22)34-19-20-10-13-23(14-11-20)35-28(33)24(29)9-6-4-2/h12,15-18,20,23-24H,3-11,13-14,19H2,1-2H3/t20?,23?,24-/m0/s1.
What are the key properties of [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 488.62 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 54073584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).