[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C25H23FN6O2 — CID 124988915

IUPAC[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1cc(Oc2ccccc2F)nc([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1
InChIInChI=1S/C25H23FN6O2/c1-17-12-23(34-22-10-3-2-9-21(22)26)30-24(29-17)19-7-5-11-31(14-19)25(33)18-6-4-8-20(13-18)32-15-27-28-16-32/h2-4,6,8-10,12-13,15-16,19H,5,7,11,14H2,1H3/t19-/m1/s1
InChIKeyOQLCHBJTFJSHTJ-LJQANCHMSA-N
MW458.50 g/mol
LogP4.32
Rot. Bonds5

About [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 124988915) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID124988915
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1cc(Oc2ccccc2F)nc([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1
InChIInChI=1S/C25H23FN6O2/c1-17-12-23(34-22-10-3-2-9-21(22)26)30-24(29-17)19-7-5-11-31(14-19)25(33)18-6-4-8-20(13-18)32-15-27-28-16-32/h2-4,6,8-10,12-13,15-16,19H,5,7,11,14H2,1H3/t19-/m1/s1
InChIKeyOQLCHBJTFJSHTJ-LJQANCHMSA-N
XLogP4.32
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopropyl-[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 95822243
(6-amino-3-pyridinyl)-[3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110270372
2-(dimethylamino)-1-[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95844083
1-[(3S)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95843653
1-[3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110270129
[(3S)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 95844319
[(3S)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-(2-morpholin-4-yl-4-pyridinyl)methanone
CID 125016518
N-[2-[3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110256556
1-[3-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110256208
[(3R)-3-[6-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 129455824
1-[3-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110256190
[(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 124995367

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 124988915) is [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is Cc1cc(Oc2ccccc2F)nc([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1.
What is the InChIKey of [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is OQLCHBJTFJSHTJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-17-12-23(34-22-10-3-2-9-21(22)26)30-24(29-17)19-7-5-11-31(14-19)25(33)18-6-4-8-20(13-18)32-15-27-28-16-32/h2-4,6,8-10,12-13,15-16,19H,5,7,11,14H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 458.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 124988915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).