[4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate

C32H47FN2O2 — CID 56633439

IUPAC[4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate
SMILESCCCCCCCCC(C)c1ccnc(-c2ccc(C3CCC(OC(=O)[C@@H](F)[C@@H](C)CC)CC3)cc2)n1
InChIInChI=1S/C32H47FN2O2/c1-5-7-8-9-10-11-12-24(4)29-21-22-34-31(35-29)27-15-13-25(14-16-27)26-17-19-28(20-18-26)37-32(36)30(33)23(3)6-2/h13-16,21-24,26,28,30H,5-12,17-20H2,1-4H3/t23-,24?,26?,28?,30-/m0/s1
InChIKeyUQKPINHNAHVBTA-FOJLVNCGSA-N
MW510.74 g/mol
LogP8.95
Rot. Bonds14

About [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate

[4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate (PubChem CID 56633439) has the molecular formula C32H47FN2O2 and a molecular weight of 510.74 g/mol. Its IUPAC name is [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate.

Molecular Properties

Compound Name[4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate
PubChem CID56633439
Molecular FormulaC32H47FN2O2
Molecular Weight510.74 g/mol
Exact Mass510.36
IUPAC Name[4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate
SMILESCCCCCCCCC(C)c1ccnc(-c2ccc(C3CCC(OC(=O)[C@@H](F)[C@@H](C)CC)CC3)cc2)n1
InChIInChI=1S/C32H47FN2O2/c1-5-7-8-9-10-11-12-24(4)29-21-22-34-31(35-29)27-15-13-25(14-16-27)26-17-19-28(20-18-26)37-32(36)30(33)23(3)6-2/h13-16,21-24,26,28,30H,5-12,17-20H2,1-4H3/t23-,24?,26?,28?,30-/m0/s1
InChIKeyUQKPINHNAHVBTA-FOJLVNCGSA-N
XLogP8.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate with MolForge

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Related Compounds

4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine
CID 70441655
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[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-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56612652
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate?
The IUPAC name of [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate (CID 56633439) is [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate.
What is the SMILES notation for [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate?
The canonical SMILES for [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate is CCCCCCCCC(C)c1ccnc(-c2ccc(C3CCC(OC(=O)[C@@H](F)[C@@H](C)CC)CC3)cc2)n1.
What is the InChIKey of [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate?
The InChIKey is UQKPINHNAHVBTA-FOJLVNCGSA-N. The full InChI is InChI=1S/C32H47FN2O2/c1-5-7-8-9-10-11-12-24(4)29-21-22-34-31(35-29)27-15-13-25(14-16-27)26-17-19-28(20-18-26)37-32(36)30(33)23(3)6-2/h13-16,21-24,26,28,30H,5-12,17-20H2,1-4H3/t23-,24?,26?,28?,30-/m0/s1.
What are the key properties of [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate?
[4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate has a molecular weight of 510.74 g/mol, XLogP of 8.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate is sourced from PubChem (CID 56633439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).