methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate

C27H25F2N3O2 — CID 57002441

IUPACmethyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate
SMILESCCNC(c1ccc(F)cc1)(c1cc(Cc2ccccc2C(=O)OC)ccc1F)n1ccnc1
InChIInChI=1S/C27H25F2N3O2/c1-3-31-27(32-15-14-30-18-32,21-9-11-22(28)12-10-21)24-17-19(8-13-25(24)29)16-20-6-4-5-7-23(20)26(33)34-2/h4-15,17-18,31H,3,16H2,1-2H3
InChIKeyNOONYOXZTZVEPS-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.90
Rot. Bonds8

About methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate

methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate (PubChem CID 57002441) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate
PubChem CID57002441
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC Namemethyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate
SMILESCCNC(c1ccc(F)cc1)(c1cc(Cc2ccccc2C(=O)OC)ccc1F)n1ccnc1
InChIInChI=1S/C27H25F2N3O2/c1-3-31-27(32-15-14-30-18-32,21-9-11-22(28)12-10-21)24-17-19(8-13-25(24)29)16-20-6-4-5-7-23(20)26(33)34-2/h4-15,17-18,31H,3,16H2,1-2H3
InChIKeyNOONYOXZTZVEPS-UHFFFAOYSA-N
XLogP4.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 10227615
Methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
CID 10368640
Methyl 4-[[3-[(3-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157117
Methyl 4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157118
Methyl 4-[[3-[(3-tert-butylphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157119
Methyl 4-[[3-[(2-methylphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157192
Methyl 4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 44157216
Methyl 4-[(3-benzylimidazol-4-yl)methylamino]-2-phenylbenzoate
CID 44158298
Methyl 4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158376
Methyl 4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158381
Methyl 4-[[3-[(2,4-difluorophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158383
Methyl 4-[[3-[(3-methylphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate?
The IUPAC name of methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate (CID 57002441) is methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate is CCNC(c1ccc(F)cc1)(c1cc(Cc2ccccc2C(=O)OC)ccc1F)n1ccnc1.
What is the InChIKey of methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate?
The InChIKey is NOONYOXZTZVEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c1-3-31-27(32-15-14-30-18-32,21-9-11-22(28)12-10-21)24-17-19(8-13-25(24)29)16-20-6-4-5-7-23(20)26(33)34-2/h4-15,17-18,31H,3,16H2,1-2H3.
What are the key properties of methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate?
methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate has a molecular weight of 461.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate is sourced from PubChem (CID 57002441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).