methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate

C33H36F3N3O3 — CID 18438211

IUPACmethyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cccc(OCC)c1
InChIInChI=1S/C33H36F3N3O3/c1-4-6-19-39-29(30(33(34,35)36)37-31(39)26-12-8-7-9-13-26)23-38(22-25-11-10-14-28(20-25)42-5-2)21-24-15-17-27(18-16-24)32(40)41-3/h7-18,20H,4-6,19,21-23H2,1-3H3
InChIKeyGBDHAQUKTRQVMZ-UHFFFAOYSA-N
MW579.66 g/mol
LogP7.76
Rot. Bonds13

About methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate

methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate (PubChem CID 18438211) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate
PubChem CID18438211
Molecular FormulaC33H36F3N3O3
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC Namemethyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cccc(OCC)c1
InChIInChI=1S/C33H36F3N3O3/c1-4-6-19-39-29(30(33(34,35)36)37-31(39)26-12-8-7-9-13-26)23-38(22-25-11-10-14-28(20-25)42-5-2)21-24-15-17-27(18-16-24)32(40)41-3/h7-18,20H,4-6,19,21-23H2,1-3H3
InChIKeyGBDHAQUKTRQVMZ-UHFFFAOYSA-N
XLogP7.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 57.76
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-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate (CID 18438211) is methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cccc(OCC)c1.
What is the InChIKey of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate?
The InChIKey is GBDHAQUKTRQVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-4-6-19-39-29(30(33(34,35)36)37-31(39)26-12-8-7-9-13-26)23-38(22-25-11-10-14-28(20-25)42-5-2)21-24-15-17-27(18-16-24)32(40)41-3/h7-18,20H,4-6,19,21-23H2,1-3H3.
What are the key properties of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate?
methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate has a molecular weight of 579.66 g/mol, XLogP of 7.76, 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-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 18438211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).