5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one

C23H32BrFN2O2 — CID 23029617

IUPAC5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one
SMILESO=C1OC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CN1C1CCCCC1
InChIInChI=1S/C23H32BrFN2O2/c24-22-7-6-19(25)15-18(22)14-17-8-11-26(12-9-17)13-10-21-16-27(23(28)29-21)20-4-2-1-3-5-20/h6-7,15,17,20-21H,1-5,8-14,16H2
InChIKeyMELSLBCSBVXXKY-UHFFFAOYSA-N
MW467.42 g/mol
LogP5.39
Rot. Bonds6

About 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one

5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one (PubChem CID 23029617) has the molecular formula C23H32BrFN2O2 and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one
PubChem CID23029617
Molecular FormulaC23H32BrFN2O2
Molecular Weight467.42 g/mol
Exact Mass466.16
IUPAC Name5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one
SMILESO=C1OC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CN1C1CCCCC1
InChIInChI=1S/C23H32BrFN2O2/c24-22-7-6-19(25)15-18(22)14-17-8-11-26(12-9-17)13-10-21-16-27(23(28)29-21)20-4-2-1-3-5-20/h6-7,15,17,20-21H,1-5,8-14,16H2
InChIKeyMELSLBCSBVXXKY-UHFFFAOYSA-N
XLogP5.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one?
The IUPAC name of 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one (CID 23029617) is 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one is O=C1OC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CN1C1CCCCC1.
What is the InChIKey of 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one?
The InChIKey is MELSLBCSBVXXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrFN2O2/c24-22-7-6-19(25)15-18(22)14-17-8-11-26(12-9-17)13-10-21-16-27(23(28)29-21)20-4-2-1-3-5-20/h6-7,15,17,20-21H,1-5,8-14,16H2.
What are the key properties of 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one?
5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one has a molecular weight of 467.42 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3-cyclohexyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 23029617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).