pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

C37H45F3N2O3 — CID 22995524

IUPACpentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
SMILESCCCCCOC(=O)CC(C)(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C37H45F3N2O3/c1-3-4-10-26-45-34(43)27-36(2,29-12-6-5-7-13-29)22-11-23-42-24-20-31(21-25-42)41-35(44)33-15-9-8-14-32(33)28-16-18-30(19-17-28)37(38,39)40/h5-9,12-19,31H,3-4,10-11,20-27H2,1-2H3,(H,41,44)
InChIKeyUZQFMLWGXBSJGV-UHFFFAOYSA-N
MW622.77 g/mol
LogP8.43
Rot. Bonds14

About pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (PubChem CID 22995524) has the molecular formula C37H45F3N2O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Namepentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
PubChem CID22995524
Molecular FormulaC37H45F3N2O3
Molecular Weight622.77 g/mol
Exact Mass622.34
IUPAC Namepentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
SMILESCCCCCOC(=O)CC(C)(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C37H45F3N2O3/c1-3-4-10-26-45-34(43)27-36(2,29-12-6-5-7-13-29)22-11-23-42-24-20-31(21-25-42)41-35(44)33-15-9-8-14-32(33)28-16-18-30(19-17-28)37(38,39)40/h5-9,12-19,31H,3-4,10-11,20-27H2,1-2H3,(H,41,44)
InChIKeyUZQFMLWGXBSJGV-UHFFFAOYSA-N
XLogP8.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate 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 pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The IUPAC name of pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (CID 22995524) is pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.
What is the SMILES notation for pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The canonical SMILES for pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is CCCCCOC(=O)CC(C)(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The InChIKey is UZQFMLWGXBSJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N2O3/c1-3-4-10-26-45-34(43)27-36(2,29-12-6-5-7-13-29)22-11-23-42-24-20-31(21-25-42)41-35(44)33-15-9-8-14-32(33)28-16-18-30(19-17-28)37(38,39)40/h5-9,12-19,31H,3-4,10-11,20-27H2,1-2H3,(H,41,44).
What are the key properties of pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate has a molecular weight of 622.77 g/mol, XLogP of 8.43, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is sourced from PubChem (CID 22995524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).