[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate

C31H41ClFNO3 — CID 71317191

IUPAC[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
SMILES[2H]c1c([2H])c(C2(OC(=O)CCCCCCCCC)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c([2H])c([2H])c1Cl
InChIInChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3/i14D,15D,16D,17D
InChIKeyGUTXTARXLVFHDK-GIVHGBEGSA-N
MW534.15 g/mol
LogP8.12
Rot. Bonds15

About [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate

[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate (PubChem CID 71317191) has the molecular formula C31H41ClFNO3 and a molecular weight of 534.15 g/mol. Its IUPAC name is [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate.

Molecular Properties

Compound Name[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
PubChem CID71317191
Molecular FormulaC31H41ClFNO3
Molecular Weight534.15 g/mol
Exact Mass533.30
IUPAC Name[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
SMILES[2H]c1c([2H])c(C2(OC(=O)CCCCCCCCC)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c([2H])c([2H])c1Cl
InChIInChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3/i14D,15D,16D,17D
InChIKeyGUTXTARXLVFHDK-GIVHGBEGSA-N
XLogP8.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.15
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate?
The IUPAC name of [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate (CID 71317191) is [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate.
What is the SMILES notation for [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate?
The canonical SMILES for [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate is [2H]c1c([2H])c(C2(OC(=O)CCCCCCCCC)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c([2H])c([2H])c1Cl.
What is the InChIKey of [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate?
The InChIKey is GUTXTARXLVFHDK-GIVHGBEGSA-N. The full InChI is InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3/i14D,15D,16D,17D.
What are the key properties of [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate?
[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate has a molecular weight of 534.15 g/mol, XLogP of 8.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate is sourced from PubChem (CID 71317191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).