[2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C27H27FN2O2 — CID 154627568

IUPAC[2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)C2C3CCC(COc4ccc(F)cc4)C2CC3)c1
InChIInChI=1S/C27H27FN2O2/c1-17-3-11-23(27-29-13-2-14-30-27)24(15-17)26(31)25-18-4-5-19(22(25)12-6-18)16-32-21-9-7-20(28)8-10-21/h2-3,7-11,13-15,18-19,22,25H,4-6,12,16H2,1H3
InChIKeyFZNXOSYFOFBKIB-UHFFFAOYSA-N
MW430.52 g/mol
LogP5.91
Rot. Bonds6

About [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 154627568) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID154627568
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name[2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)C2C3CCC(COc4ccc(F)cc4)C2CC3)c1
InChIInChI=1S/C27H27FN2O2/c1-17-3-11-23(27-29-13-2-14-30-27)24(15-17)26(31)25-18-4-5-19(22(25)12-6-18)16-32-21-9-7-20(28)8-10-21/h2-3,7-11,13-15,18-19,22,25H,4-6,12,16H2,1H3
InChIKeyFZNXOSYFOFBKIB-UHFFFAOYSA-N
XLogP5.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Related Compounds

[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130318707
tert-butyl (1S,2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;bis(tert-butyl (2R,5R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate);(1S,2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane;(1S,2R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane;bis((2R,5R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane);(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane;5-methyl-2-pyrimidin-2-ylbenzoic acid
CID 161185374
[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
1-(5-fluoro-2-pyrimidin-2-ylphenyl)ethanone
CID 90250687
[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 142536135
[(1S)-4-[(dimethyl-λ3-iodanyl)methyl]-1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 145260083
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412113
[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 144913687
N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide
CID 135127661
N-[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]pentyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 143898587
2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione
CID 118309882
N-(5,5-dimethylnonan-4-yl)-N,5-dimethyl-2-pyrimidin-2-ylbenzamide;5-fluoro-2-methoxypyridine
CID 144913788

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 154627568) is [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)C2C3CCC(COc4ccc(F)cc4)C2CC3)c1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is FZNXOSYFOFBKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-17-3-11-23(27-29-13-2-14-30-27)24(15-17)26(31)25-18-4-5-19(22(25)12-6-18)16-32-21-9-7-20(28)8-10-21/h2-3,7-11,13-15,18-19,22,25H,4-6,12,16H2,1H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 430.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 154627568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).