pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

C38H41F3N4O3 — CID 70031505

IUPACpyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
SMILESCCC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OCc1ccncn1)c1ccccc1
InChIInChI=1S/C38H41F3N4O3/c1-2-37(29-9-4-3-5-10-29,25-35(46)48-26-32-17-21-42-27-43-32)20-8-22-45-23-18-31(19-24-45)44-36(47)34-12-7-6-11-33(34)28-13-15-30(16-14-28)38(39,40)41/h3-7,9-17,21,27,31H,2,8,18-20,22-26H2,1H3,(H,44,47)
InChIKeyIATHCXOROBLKNY-UHFFFAOYSA-N
MW658.77 g/mol
LogP7.62
Rot. Bonds13

About pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (PubChem CID 70031505) has the molecular formula C38H41F3N4O3 and a molecular weight of 658.77 g/mol. Its IUPAC name is pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Namepyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
PubChem CID70031505
Molecular FormulaC38H41F3N4O3
Molecular Weight658.77 g/mol
Exact Mass658.31
IUPAC Namepyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
SMILESCCC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OCc1ccncn1)c1ccccc1
InChIInChI=1S/C38H41F3N4O3/c1-2-37(29-9-4-3-5-10-29,25-35(46)48-26-32-17-21-42-27-43-32)20-8-22-45-23-18-31(19-24-45)44-36(47)34-12-7-6-11-33(34)28-13-15-30(16-14-28)38(39,40)41/h3-7,9-17,21,27,31H,2,8,18-20,22-26H2,1H3,(H,44,47)
InChIKeyIATHCXOROBLKNY-UHFFFAOYSA-N
XLogP7.62
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze pyrimidin-4-ylmethyl 3-ethyl-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 pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The IUPAC name of pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (CID 70031505) is pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.
What is the SMILES notation for pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The canonical SMILES for pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is CCC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OCc1ccncn1)c1ccccc1.
What is the InChIKey of pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The InChIKey is IATHCXOROBLKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O3/c1-2-37(29-9-4-3-5-10-29,25-35(46)48-26-32-17-21-42-27-43-32)20-8-22-45-23-18-31(19-24-45)44-36(47)34-12-7-6-11-33(34)28-13-15-30(16-14-28)38(39,40)41/h3-7,9-17,21,27,31H,2,8,18-20,22-26H2,1H3,(H,44,47).
What are the key properties of pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate has a molecular weight of 658.77 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-ylmethyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is sourced from PubChem (CID 70031505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).