1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone

C25H30BrFN2O — CID 24739558

IUPAC1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)c(F)c3)CC2)C1
InChIInChI=1S/C25H30BrFN2O/c1-19(30)29-13-5-12-25(18-29,21-6-3-2-4-7-21)22-10-14-28(15-11-22)17-20-8-9-23(26)24(27)16-20/h2-4,6-9,16,22H,5,10-15,17-18H2,1H3
InChIKeyGQRIGIYGIWWJCB-UHFFFAOYSA-N
MW473.43 g/mol
LogP5.38
Rot. Bonds4

About 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone

1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone (PubChem CID 24739558) has the molecular formula C25H30BrFN2O and a molecular weight of 473.43 g/mol. Its IUPAC name is 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone
PubChem CID24739558
Molecular FormulaC25H30BrFN2O
Molecular Weight473.43 g/mol
Exact Mass472.15
IUPAC Name1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)c(F)c3)CC2)C1
InChIInChI=1S/C25H30BrFN2O/c1-19(30)29-13-5-12-25(18-29,21-6-3-2-4-7-21)22-10-14-28(15-11-22)17-20-8-9-23(26)24(27)16-20/h2-4,6-9,16,22H,5,10-15,17-18H2,1H3
InChIKeyGQRIGIYGIWWJCB-UHFFFAOYSA-N
XLogP5.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone (CID 24739558) is 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone is CC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)c(F)c3)CC2)C1.
What is the InChIKey of 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone?
The InChIKey is GQRIGIYGIWWJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN2O/c1-19(30)29-13-5-12-25(18-29,21-6-3-2-4-7-21)22-10-14-28(15-11-22)17-20-8-9-23(26)24(27)16-20/h2-4,6-9,16,22H,5,10-15,17-18H2,1H3.
What are the key properties of 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone?
1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone has a molecular weight of 473.43 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 24739558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).