[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone

C21H23BrFN3O2 — CID 60582798

IUPAC[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESO=C(N1CCN(c2ccc(Br)cn2)CC1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C21H23BrFN3O2/c22-17-4-5-19(24-15-17)25-8-10-26(11-9-25)20(27)21(6-12-28-13-7-21)16-2-1-3-18(23)14-16/h1-5,14-15H,6-13H2
InChIKeyNGKLUPXPZSZNGJ-UHFFFAOYSA-N
MW448.34 g/mol
LogP3.38
Rot. Bonds3

About [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone

[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone (PubChem CID 60582798) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
PubChem CID60582798
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESO=C(N1CCN(c2ccc(Br)cn2)CC1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C21H23BrFN3O2/c22-17-4-5-19(24-15-17)25-8-10-26(11-9-25)20(27)21(6-12-28-13-7-21)16-2-1-3-18(23)14-16/h1-5,14-15H,6-13H2
InChIKeyNGKLUPXPZSZNGJ-UHFFFAOYSA-N
XLogP3.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-fluorophenyl)cyclopentyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55331330
[4-(4-fluorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 91959193
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 122335188
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 46957535
[4-(3-fluorophenyl)oxan-4-yl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97077235
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[1-(3-fluorophenyl)cyclopentyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763147
[4-(3-fluorophenyl)oxan-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76870125
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The IUPAC name of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone (CID 60582798) is [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The canonical SMILES for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone is O=C(N1CCN(c2ccc(Br)cn2)CC1)C1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The InChIKey is NGKLUPXPZSZNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c22-17-4-5-19(24-15-17)25-8-10-26(11-9-25)20(27)21(6-12-28-13-7-21)16-2-1-3-18(23)14-16/h1-5,14-15H,6-13H2.
What are the key properties of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone has a molecular weight of 448.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 60582798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).