2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide

C37H36ClF3N4O2 — CID 69416196

IUPAC2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CC(=O)NCc2ncc[nH]2)c1)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C37H36ClF3N4O2/c1-36(29-13-4-2-5-14-29,30-15-6-3-7-16-30)45(26-28-12-9-18-32(35(28)38)37(39,40)41)21-10-22-47-31-17-8-11-27(23-31)24-34(46)44-25-33-42-19-20-43-33/h2-9,11-20,23H,10,21-22,24-26H2,1H3,(H,42,43)(H,44,46)
InChIKeyMANFJRDLDJOYHS-UHFFFAOYSA-N
MW661.17 g/mol
LogP8.18
Rot. Bonds14

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide (PubChem CID 69416196) has the molecular formula C37H36ClF3N4O2 and a molecular weight of 661.17 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide
PubChem CID69416196
Molecular FormulaC37H36ClF3N4O2
Molecular Weight661.17 g/mol
Exact Mass660.25
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CC(=O)NCc2ncc[nH]2)c1)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C37H36ClF3N4O2/c1-36(29-13-4-2-5-14-29,30-15-6-3-7-16-30)45(26-28-12-9-18-32(35(28)38)37(39,40)41)21-10-22-47-31-17-8-11-27(23-31)24-34(46)44-25-33-42-19-20-43-33/h2-9,11-20,23H,10,21-22,24-26H2,1H3,(H,42,43)(H,44,46)
InChIKeyMANFJRDLDJOYHS-UHFFFAOYSA-N
XLogP8.18
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.17
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide (CID 69416196) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide is CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CC(=O)NCc2ncc[nH]2)c1)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The InChIKey is MANFJRDLDJOYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N4O2/c1-36(29-13-4-2-5-14-29,30-15-6-3-7-16-30)45(26-28-12-9-18-32(35(28)38)37(39,40)41)21-10-22-47-31-17-8-11-27(23-31)24-34(46)44-25-33-42-19-20-43-33/h2-9,11-20,23H,10,21-22,24-26H2,1H3,(H,42,43)(H,44,46).
What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide?
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide has a molecular weight of 661.17 g/mol, XLogP of 8.18, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide is sourced from PubChem (CID 69416196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).