2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one

C26H31BrN2O — CID 44580903

IUPAC2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one
SMILESO=C1CC1N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C26H31BrN2O/c27-23-9-7-20(8-10-23)18-28-15-11-22(12-16-28)26(21-5-2-1-3-6-21)13-4-14-29(19-26)24-17-25(24)30/h1-3,5-10,22,24H,4,11-19H2
InChIKeyCIBZRZOTARLCOQ-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.04
Rot. Bonds5

About 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one

2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one (PubChem CID 44580903) has the molecular formula C26H31BrN2O and a molecular weight of 467.45 g/mol. Its IUPAC name is 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one.

Molecular Properties

Compound Name2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one
PubChem CID44580903
Molecular FormulaC26H31BrN2O
Molecular Weight467.45 g/mol
Exact Mass466.16
IUPAC Name2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one
SMILESO=C1CC1N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C26H31BrN2O/c27-23-9-7-20(8-10-23)18-28-15-11-22(12-16-28)26(21-5-2-1-3-6-21)13-4-14-29(19-26)24-17-25(24)30/h1-3,5-10,22,24H,4,11-19H2
InChIKeyCIBZRZOTARLCOQ-UHFFFAOYSA-N
XLogP5.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one?
The IUPAC name of 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one (CID 44580903) is 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one.
What is the SMILES notation for 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one?
The canonical SMILES for 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one is O=C1CC1N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1.
What is the InChIKey of 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one?
The InChIKey is CIBZRZOTARLCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O/c27-23-9-7-20(8-10-23)18-28-15-11-22(12-16-28)26(21-5-2-1-3-6-21)13-4-14-29(19-26)24-17-25(24)30/h1-3,5-10,22,24H,4,11-19H2.
What are the key properties of 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one?
2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one has a molecular weight of 467.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one is sourced from PubChem (CID 44580903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).