[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate

C32H37FN2O3 — CID 20723004

IUPAC[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(OC(=O)Cc3ccc(F)cc3)c3ccccc3)CC2)c1
InChIInChI=1S/C32H37FN2O3/c1-23(2)32(37)34-29-10-6-9-27(22-29)25-15-18-35(19-16-25)20-17-30(26-7-4-3-5-8-26)38-31(36)21-24-11-13-28(33)14-12-24/h3-14,22-23,25,30H,15-21H2,1-2H3,(H,34,37)
InChIKeyAIKLBUGCJTVHSE-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.52
Rot. Bonds10

About [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate

[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate (PubChem CID 20723004) has the molecular formula C32H37FN2O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate
PubChem CID20723004
Molecular FormulaC32H37FN2O3
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC Name[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(OC(=O)Cc3ccc(F)cc3)c3ccccc3)CC2)c1
InChIInChI=1S/C32H37FN2O3/c1-23(2)32(37)34-29-10-6-9-27(22-29)25-15-18-35(19-16-25)20-17-30(26-7-4-3-5-8-26)38-31(36)21-24-11-13-28(33)14-12-24/h3-14,22-23,25,30H,15-21H2,1-2H3,(H,34,37)
InChIKeyAIKLBUGCJTVHSE-UHFFFAOYSA-N
XLogP6.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[1-[6-(4-fluorophenoxy)-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048856
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-[3-[1-[2-(4-fluorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049370
2-(4-fluorophenyl)-5-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylpentanoate
CID 22725373
N-[3-[1-[3-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049081
N-[3-[1-[3-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048940
N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049169
N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89382966
N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048891
2,4-difluoro-N-[(1S)-3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]benzamide
CID 58651302
2,4-difluoro-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]benzamide
CID 22048779
N-[3-[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049378

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate (CID 20723004) is [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate is CC(C)C(=O)Nc1cccc(C2CCN(CCC(OC(=O)Cc3ccc(F)cc3)c3ccccc3)CC2)c1.
What is the InChIKey of [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate?
The InChIKey is AIKLBUGCJTVHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O3/c1-23(2)32(37)34-29-10-6-9-27(22-29)25-15-18-35(19-16-25)20-17-30(26-7-4-3-5-8-26)38-31(36)21-24-11-13-28(33)14-12-24/h3-14,22-23,25,30H,15-21H2,1-2H3,(H,34,37).
What are the key properties of [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate?
[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate has a molecular weight of 516.66 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 20723004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).