methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate

C37H36F3N3O3 — CID 69325962

IUPACmethyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C37H36F3N3O3/c1-3-4-23-43-33(34(29-11-7-5-8-12-29)41-35(43)30-13-9-6-10-14-30)26-42(24-27-15-19-31(20-16-27)36(44)45-2)25-28-17-21-32(22-18-28)46-37(38,39)40/h5-22H,3-4,23-26H2,1-2H3
InChIKeyFCMPFEXYCUTQFM-UHFFFAOYSA-N
MW627.71 g/mol
LogP8.90
Rot. Bonds13

About methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate

methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate (PubChem CID 69325962) has the molecular formula C37H36F3N3O3 and a molecular weight of 627.71 g/mol. Its IUPAC name is methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate
PubChem CID69325962
Molecular FormulaC37H36F3N3O3
Molecular Weight627.71 g/mol
Exact Mass627.27
IUPAC Namemethyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C37H36F3N3O3/c1-3-4-23-43-33(34(29-11-7-5-8-12-29)41-35(43)30-13-9-6-10-14-30)26-42(24-27-15-19-31(20-16-27)36(44)45-2)25-28-17-21-32(22-18-28)46-37(38,39)40/h5-22H,3-4,23-26H2,1-2H3
InChIKeyFCMPFEXYCUTQFM-UHFFFAOYSA-N
XLogP8.90
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate (CID 69325962) is methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate?
The InChIKey is FCMPFEXYCUTQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N3O3/c1-3-4-23-43-33(34(29-11-7-5-8-12-29)41-35(43)30-13-9-6-10-14-30)26-42(24-27-15-19-31(20-16-27)36(44)45-2)25-28-17-21-32(22-18-28)46-37(38,39)40/h5-22H,3-4,23-26H2,1-2H3.
What are the key properties of methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate?
methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate has a molecular weight of 627.71 g/mol, XLogP of 8.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoate is sourced from PubChem (CID 69325962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).