methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate

C27H25F2N3O2 — CID 18476009

IUPACmethyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate
SMILESCOC(=O)c1cc(C(NCCn2ccnc2)c2ccc(F)cc2)ccc1Cc1ccc(F)cc1
InChIInChI=1S/C27H25F2N3O2/c1-34-27(33)25-17-22(5-4-21(25)16-19-2-8-23(28)9-3-19)26(20-6-10-24(29)11-7-20)31-13-15-32-14-12-30-18-32/h2-12,14,17-18,26,31H,13,15-16H2,1H3
InChIKeySXCNRTURGCUILW-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.92
Rot. Bonds9

About methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate

methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate (PubChem CID 18476009) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate
PubChem CID18476009
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC Namemethyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate
SMILESCOC(=O)c1cc(C(NCCn2ccnc2)c2ccc(F)cc2)ccc1Cc1ccc(F)cc1
InChIInChI=1S/C27H25F2N3O2/c1-34-27(33)25-17-22(5-4-21(25)16-19-2-8-23(28)9-3-19)26(20-6-10-24(29)11-7-20)31-13-15-32-14-12-30-18-32/h2-12,14,17-18,26,31H,13,15-16H2,1H3
InChIKeySXCNRTURGCUILW-UHFFFAOYSA-N
XLogP4.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate?
The IUPAC name of methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate (CID 18476009) is methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate is COC(=O)c1cc(C(NCCn2ccnc2)c2ccc(F)cc2)ccc1Cc1ccc(F)cc1.
What is the InChIKey of methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate?
The InChIKey is SXCNRTURGCUILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c1-34-27(33)25-17-22(5-4-21(25)16-19-2-8-23(28)9-3-19)26(20-6-10-24(29)11-7-20)31-13-15-32-14-12-30-18-32/h2-12,14,17-18,26,31H,13,15-16H2,1H3.
What are the key properties of methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate?
methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate has a molecular weight of 461.51 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)-(2-imidazol-1-ylethylamino)methyl]-2-[(4-fluorophenyl)methyl]benzoate is sourced from PubChem (CID 18476009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).