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

C37H36ClF3N4O2 — CID 10349745

IUPAC2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide
SMILESO=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1ncc[nH]1
InChIInChI=1S/C37H36ClF3N4O2/c38-36-30(15-8-17-33(36)37(39,40)41)25-45(26-32(28-11-3-1-4-12-28)29-13-5-2-6-14-29)20-9-21-47-31-16-7-10-27(22-31)23-35(46)44-24-34-42-18-19-43-34/h1-8,10-19,22,32H,9,20-21,23-26H2,(H,42,43)(H,44,46)
InChIKeyHSPOBKWYNBSHJL-UHFFFAOYSA-N
MW661.17 g/mol
LogP8.04
Rot. Bonds15

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide (PubChem CID 10349745) 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-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide
PubChem CID10349745
Molecular FormulaC37H36ClF3N4O2
Molecular Weight661.17 g/mol
Exact Mass660.25
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide
SMILESO=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1ncc[nH]1
InChIInChI=1S/C37H36ClF3N4O2/c38-36-30(15-8-17-33(36)37(39,40)41)25-45(26-32(28-11-3-1-4-12-28)29-13-5-2-6-14-29)20-9-21-47-31-16-7-10-27(22-31)23-35(46)44-24-34-42-18-19-43-34/h1-8,10-19,22,32H,9,20-21,23-26H2,(H,42,43)(H,44,46)
InChIKeyHSPOBKWYNBSHJL-UHFFFAOYSA-N
XLogP8.04
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.17
LogP ≤ 58.04
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-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide (CID 10349745) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-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-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide is O=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1ncc[nH]1.
What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The InChIKey is HSPOBKWYNBSHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N4O2/c38-36-30(15-8-17-33(36)37(39,40)41)25-45(26-32(28-11-3-1-4-12-28)29-13-5-2-6-14-29)20-9-21-47-31-16-7-10-27(22-31)23-35(46)44-24-34-42-18-19-43-34/h1-8,10-19,22,32H,9,20-21,23-26H2,(H,42,43)(H,44,46).
What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide?
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide has a molecular weight of 661.17 g/mol, XLogP of 8.04, 15 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-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide is sourced from PubChem (CID 10349745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).