propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate

C35H43FN2O3 — CID 22995509

IUPACpropyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCCCOC(=O)CC(CC)(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(F)c2)CC1)c1ccccc1
InChIInChI=1S/C35H43FN2O3/c1-3-24-41-33(39)26-35(4-2,28-13-6-5-7-14-28)20-11-21-38-22-18-30(19-23-38)37-34(40)32-17-9-8-16-31(32)27-12-10-15-29(36)25-27/h5-10,12-17,25,30H,3-4,11,18-24,26H2,1-2H3,(H,37,40)
InChIKeyILJKCWRXUMRDNF-UHFFFAOYSA-N
MW558.74 g/mol
LogP7.16
Rot. Bonds13

About propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate

propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (PubChem CID 22995509) has the molecular formula C35H43FN2O3 and a molecular weight of 558.74 g/mol. Its IUPAC name is propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.

Molecular Properties

Compound Namepropyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
PubChem CID22995509
Molecular FormulaC35H43FN2O3
Molecular Weight558.74 g/mol
Exact Mass558.33
IUPAC Namepropyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCCCOC(=O)CC(CC)(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(F)c2)CC1)c1ccccc1
InChIInChI=1S/C35H43FN2O3/c1-3-24-41-33(39)26-35(4-2,28-13-6-5-7-14-28)20-11-21-38-22-18-30(19-23-38)37-34(40)32-17-9-8-16-31(32)27-12-10-15-29(36)25-27/h5-10,12-17,25,30H,3-4,11,18-24,26H2,1-2H3,(H,37,40)
InChIKeyILJKCWRXUMRDNF-UHFFFAOYSA-N
XLogP7.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate 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 propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The IUPAC name of propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (CID 22995509) is propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.
What is the SMILES notation for propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The canonical SMILES for propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is CCCOC(=O)CC(CC)(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(F)c2)CC1)c1ccccc1.
What is the InChIKey of propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The InChIKey is ILJKCWRXUMRDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN2O3/c1-3-24-41-33(39)26-35(4-2,28-13-6-5-7-14-28)20-11-21-38-22-18-30(19-23-38)37-34(40)32-17-9-8-16-31(32)27-12-10-15-29(36)25-27/h5-10,12-17,25,30H,3-4,11,18-24,26H2,1-2H3,(H,37,40).
What are the key properties of propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate has a molecular weight of 558.74 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is sourced from PubChem (CID 22995509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).