[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate

C33H49FN2O3 — CID 54489674

IUPAC[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCCC)CC3)cc2)nc1
InChIInChI=1S/C33H49FN2O3/c1-3-5-7-8-9-10-12-13-27-23-35-32(36-24-27)28-17-21-29(22-18-28)38-25-26-15-19-30(20-16-26)39-33(37)31(34)14-11-6-4-2/h17-18,21-24,26,30-31H,3-16,19-20,25H2,1-2H3/t26?,30?,31-/m0/s1
InChIKeyXUVGEPSAXWQKCF-OYDDBBPWSA-N
MW540.76 g/mol
LogP8.84
Rot. Bonds18

About [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate

[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate (PubChem CID 54489674) has the molecular formula C33H49FN2O3 and a molecular weight of 540.76 g/mol. Its IUPAC name is [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate.

Molecular Properties

Compound Name[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
PubChem CID54489674
Molecular FormulaC33H49FN2O3
Molecular Weight540.76 g/mol
Exact Mass540.37
IUPAC Name[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCCC)CC3)cc2)nc1
InChIInChI=1S/C33H49FN2O3/c1-3-5-7-8-9-10-12-13-27-23-35-32(36-24-27)28-17-21-29(22-18-28)38-25-26-15-19-30(20-16-26)39-33(37)31(34)14-11-6-4-2/h17-18,21-24,26,30-31H,3-16,19-20,25H2,1-2H3/t26?,30?,31-/m0/s1
InChIKeyXUVGEPSAXWQKCF-OYDDBBPWSA-N
XLogP8.84
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate 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-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923
[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56633922
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54095339
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624631
[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate
CID 70180224
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate?
The IUPAC name of [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate (CID 54489674) is [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate.
What is the SMILES notation for [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate?
The canonical SMILES for [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate is CCCCCCCCCc1cnc(-c2ccc(OCC3CCC(OC(=O)[C@@H](F)CCCCC)CC3)cc2)nc1.
What is the InChIKey of [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate?
The InChIKey is XUVGEPSAXWQKCF-OYDDBBPWSA-N. The full InChI is InChI=1S/C33H49FN2O3/c1-3-5-7-8-9-10-12-13-27-23-35-32(36-24-27)28-17-21-29(22-18-28)38-25-26-15-19-30(20-16-26)39-33(37)31(34)14-11-6-4-2/h17-18,21-24,26,30-31H,3-16,19-20,25H2,1-2H3/t26?,30?,31-/m0/s1.
What are the key properties of [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate?
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate has a molecular weight of 540.76 g/mol, XLogP of 8.84, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate is sourced from PubChem (CID 54489674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).