N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine

C37H36ClF3N4O — CID 59701393

IUPACN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc(CCNc3ncccn3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C37H36ClF3N4O/c38-35-31(16-8-18-34(35)37(39,40)41)26-45(27-33(29-12-3-1-4-13-29)30-14-5-2-6-15-30)23-10-24-46-32-17-7-11-28(25-32)19-22-44-36-42-20-9-21-43-36/h1-9,11-18,20-21,25,33H,10,19,22-24,26-27H2,(H,42,43,44)
InChIKeyLZPMFVJROLQZFS-UHFFFAOYSA-N
MW645.17 g/mol
LogP8.91
Rot. Bonds15

About N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine

N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine (PubChem CID 59701393) has the molecular formula C37H36ClF3N4O and a molecular weight of 645.17 g/mol. Its IUPAC name is N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine
PubChem CID59701393
Molecular FormulaC37H36ClF3N4O
Molecular Weight645.17 g/mol
Exact Mass644.25
IUPAC NameN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc(CCNc3ncccn3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C37H36ClF3N4O/c38-35-31(16-8-18-34(35)37(39,40)41)26-45(27-33(29-12-3-1-4-13-29)30-14-5-2-6-15-30)23-10-24-46-32-17-7-11-28(25-32)19-22-44-36-42-20-9-21-43-36/h1-9,11-18,20-21,25,33H,10,19,22-24,26-27H2,(H,42,43,44)
InChIKeyLZPMFVJROLQZFS-UHFFFAOYSA-N
XLogP8.91
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.17
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine 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 N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine?
The IUPAC name of N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine (CID 59701393) is N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine is FC(F)(F)c1cccc(CN(CCCOc2cccc(CCNc3ncccn3)c2)CC(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine?
The InChIKey is LZPMFVJROLQZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N4O/c38-35-31(16-8-18-34(35)37(39,40)41)26-45(27-33(29-12-3-1-4-13-29)30-14-5-2-6-15-30)23-10-24-46-32-17-7-11-28(25-32)19-22-44-36-42-20-9-21-43-36/h1-9,11-18,20-21,25,33H,10,19,22-24,26-27H2,(H,42,43,44).
What are the key properties of N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine?
N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine has a molecular weight of 645.17 g/mol, XLogP of 8.91, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59701393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).