1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C23H32BrF3N2O3 — CID 87988189

IUPAC1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOCCOc1ccc(Br)c(CC2CCN(CCC3CCN(C(=O)C(F)(F)F)CC3)C2)c1
InChIInChI=1S/C23H32BrF3N2O3/c1-31-12-13-32-20-2-3-21(24)19(15-20)14-18-5-9-28(16-18)8-4-17-6-10-29(11-7-17)22(30)23(25,26)27/h2-3,15,17-18H,4-14,16H2,1H3
InChIKeyQCPIWPQICCJUJO-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.53
Rot. Bonds9

About 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87988189) has the molecular formula C23H32BrF3N2O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87988189
Molecular FormulaC23H32BrF3N2O3
Molecular Weight521.42 g/mol
Exact Mass520.15
IUPAC Name1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOCCOc1ccc(Br)c(CC2CCN(CCC3CCN(C(=O)C(F)(F)F)CC3)C2)c1
InChIInChI=1S/C23H32BrF3N2O3/c1-31-12-13-32-20-2-3-21(24)19(15-20)14-18-5-9-28(16-18)8-4-17-6-10-29(11-7-17)22(30)23(25,26)27/h2-3,15,17-18H,4-14,16H2,1H3
InChIKeyQCPIWPQICCJUJO-UHFFFAOYSA-N
XLogP4.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 87988189) is 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone is COCCOc1ccc(Br)c(CC2CCN(CCC3CCN(C(=O)C(F)(F)F)CC3)C2)c1.
What is the InChIKey of 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is QCPIWPQICCJUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrF3N2O3/c1-31-12-13-32-20-2-3-21(24)19(15-20)14-18-5-9-28(16-18)8-4-17-6-10-29(11-7-17)22(30)23(25,26)27/h2-3,15,17-18H,4-14,16H2,1H3.
What are the key properties of 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 521.42 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-[[2-bromo-5-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87988189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).