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

C29H36F3N3O3 — CID 18438242

IUPACmethyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate
SMILESCCCCN(Cc1ccc(C(=O)OC)c(OC)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C29H36F3N3O3/c1-5-7-16-34(19-21-14-15-23(28(36)38-4)25(18-21)37-3)20-24-26(29(30,31)32)33-27(35(24)17-8-6-2)22-12-10-9-11-13-22/h9-15,18H,5-8,16-17,19-20H2,1-4H3
InChIKeyGXALBOGIEHVXGN-UHFFFAOYSA-N
MW531.62 g/mol
LogP6.97
Rot. Bonds13

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

methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate (PubChem CID 18438242) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate
PubChem CID18438242
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Namemethyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate
SMILESCCCCN(Cc1ccc(C(=O)OC)c(OC)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C29H36F3N3O3/c1-5-7-16-34(19-21-14-15-23(28(36)38-4)25(18-21)37-3)20-24-26(29(30,31)32)33-27(35(24)17-8-6-2)22-12-10-9-11-13-22/h9-15,18H,5-8,16-17,19-20H2,1-4H3
InChIKeyGXALBOGIEHVXGN-UHFFFAOYSA-N
XLogP6.97
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate (CID 18438242) is methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate is CCCCN(Cc1ccc(C(=O)OC)c(OC)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is GXALBOGIEHVXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-5-7-16-34(19-21-14-15-23(28(36)38-4)25(18-21)37-3)20-24-26(29(30,31)32)33-27(35(24)17-8-6-2)22-12-10-9-11-13-22/h9-15,18H,5-8,16-17,19-20H2,1-4H3.
What are the key properties of methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate?
methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 531.62 g/mol, XLogP of 6.97, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 18438242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).