[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate

C27H37FN2O2 — CID 56626319

IUPAC[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCc1cnc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)nc1
InChIInChI=1S/C27H37FN2O2/c1-3-5-7-8-20-18-29-26(30-19-20)23-12-10-21(11-13-23)22-14-16-24(17-15-22)32-27(31)25(28)9-6-4-2/h10-13,18-19,22,24-25H,3-9,14-17H2,1-2H3/t22?,24?,25-/m0/s1
InChIKeyWCIHTUBLMDTWJI-DWJCEPTDSA-N
MW440.60 g/mol
LogP6.97
Rot. Bonds11

About [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56626319) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56626319
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Name[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCc1cnc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)nc1
InChIInChI=1S/C27H37FN2O2/c1-3-5-7-8-20-18-29-26(30-19-20)23-12-10-21(11-13-23)22-14-16-24(17-15-22)32-27(31)25(28)9-6-4-2/h10-13,18-19,22,24-25H,3-9,14-17H2,1-2H3/t22?,24?,25-/m0/s1
InChIKeyWCIHTUBLMDTWJI-DWJCEPTDSA-N
XLogP6.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate
CID 54097334
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56626319) is [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCc1cnc(-c2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)nc1.
What is the InChIKey of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is WCIHTUBLMDTWJI-DWJCEPTDSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-3-5-7-8-20-18-29-26(30-19-20)23-12-10-21(11-13-23)22-14-16-24(17-15-22)32-27(31)25(28)9-6-4-2/h10-13,18-19,22,24-25H,3-9,14-17H2,1-2H3/t22?,24?,25-/m0/s1.
What are the key properties of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 440.60 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56626319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).