2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one

C25H27Br2FN4O3 — CID 166344638

IUPAC2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one
SMILESCCC(Oc1ccc(Br)cc1F)C(=O)N1CCOCC1c1cn([C@H](C)c2ccc(Br)c(C)c2)nn1
InChIInChI=1S/C25H27Br2FN4O3/c1-4-23(35-24-8-6-18(26)12-20(24)28)25(33)31-9-10-34-14-22(31)21-13-32(30-29-21)16(3)17-5-7-19(27)15(2)11-17/h5-8,11-13,16,22-23H,4,9-10,14H2,1-3H3/t16-,22?,23?/m1/s1
InChIKeyGSVUJCFEQIFONA-ZUTUBDCJSA-N
MW610.32 g/mol
LogP5.62
Rot. Bonds7

About 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one

2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one (PubChem CID 166344638) has the molecular formula C25H27Br2FN4O3 and a molecular weight of 610.32 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one
PubChem CID166344638
Molecular FormulaC25H27Br2FN4O3
Molecular Weight610.32 g/mol
Exact Mass608.04
IUPAC Name2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one
SMILESCCC(Oc1ccc(Br)cc1F)C(=O)N1CCOCC1c1cn([C@H](C)c2ccc(Br)c(C)c2)nn1
InChIInChI=1S/C25H27Br2FN4O3/c1-4-23(35-24-8-6-18(26)12-20(24)28)25(33)31-9-10-34-14-22(31)21-13-32(30-29-21)16(3)17-5-7-19(27)15(2)11-17/h5-8,11-13,16,22-23H,4,9-10,14H2,1-3H3/t16-,22?,23?/m1/s1
InChIKeyGSVUJCFEQIFONA-ZUTUBDCJSA-N
XLogP5.62
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.32
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one (CID 166344638) is 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one is CCC(Oc1ccc(Br)cc1F)C(=O)N1CCOCC1c1cn([C@H](C)c2ccc(Br)c(C)c2)nn1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one?
The InChIKey is GSVUJCFEQIFONA-ZUTUBDCJSA-N. The full InChI is InChI=1S/C25H27Br2FN4O3/c1-4-23(35-24-8-6-18(26)12-20(24)28)25(33)31-9-10-34-14-22(31)21-13-32(30-29-21)16(3)17-5-7-19(27)15(2)11-17/h5-8,11-13,16,22-23H,4,9-10,14H2,1-3H3/t16-,22?,23?/m1/s1.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one?
2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one has a molecular weight of 610.32 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-1-[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]morpholin-4-yl]butan-1-one is sourced from PubChem (CID 166344638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).