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

C37H37Cl2F3N4O — CID 69252291

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

N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride (PubChem CID 69252291) has the molecular formula C37H37Cl2F3N4O and a molecular weight of 681.63 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;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride
• PubChem CID: 69252291
• Molecular Formula: C37H37Cl2F3N4O
• Molecular Weight: 681.63 g/mol
• Exact Mass: 680.23
• IUPAC Name: N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride
• SMILES: Cl.FC(F)(F)c1cccc(CN(CCCOc2cccc(CCNc3ncccn3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
• InChI: InChI=1S/C37H36ClF3N4O.ClH/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);1H
• InChIKey: YJRJLTLJFJMNEL-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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;hydrochloride?

The IUPAC name of N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride (CID 69252291) is N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride.

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;hydrochloride?

The canonical SMILES for N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride is Cl.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;hydrochloride?

The InChIKey is YJRJLTLJFJMNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N4O.ClH/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);1H.

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;hydrochloride?

N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 681.63 g/mol, XLogP of 9.33, 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;hydrochloride is sourced from PubChem (CID 69252291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).