[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

C25H30FN3O3 — CID 54095339

IUPAC[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(COc2ccc(-c3ncc(C)cn3)cc2C#N)CC1
InChIInChI=1S/C25H30FN3O3/c1-3-4-5-22(26)25(30)32-21-9-6-18(7-10-21)16-31-23-11-8-19(12-20(23)13-27)24-28-14-17(2)15-29-24/h8,11-12,14-15,18,21-22H,3-7,9-10,16H2,1-2H3/t18?,21?,22-/m0/s1
InChIKeyMWSAEZKRFPANJB-UDJZJCJKSA-N
MW439.53 g/mol
LogP5.33
Rot. Bonds9

About [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 54095339) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID54095339
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(COc2ccc(-c3ncc(C)cn3)cc2C#N)CC1
InChIInChI=1S/C25H30FN3O3/c1-3-4-5-22(26)25(30)32-21-9-6-18(7-10-21)16-31-23-11-8-19(12-20(23)13-27)24-28-14-17(2)15-29-24/h8,11-12,14-15,18,21-22H,3-7,9-10,16H2,1-2H3/t18?,21?,22-/m0/s1
InChIKeyMWSAEZKRFPANJB-UDJZJCJKSA-N
XLogP5.33
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56633922
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674
2-(cyclohexylmethoxy)-5-(5-methylpyrimidin-2-yl)benzonitrile
CID 173349738
[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-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 54095339) is [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCC[C@H](F)C(=O)OC1CCC(COc2ccc(-c3ncc(C)cn3)cc2C#N)CC1.
What is the InChIKey of [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is MWSAEZKRFPANJB-UDJZJCJKSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-3-4-5-22(26)25(30)32-21-9-6-18(7-10-21)16-31-23-11-8-19(12-20(23)13-27)24-28-14-17(2)15-29-24/h8,11-12,14-15,18,21-22H,3-7,9-10,16H2,1-2H3/t18?,21?,22-/m0/s1.
What are the key properties of [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 439.53 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-cyano-4-(5-methylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 54095339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).