4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile

C41H36BrFN4O2 — CID 69141287

IUPAC4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile
SMILESCCOc1ccc(CN(c2ccc(C#N)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1OC(C)C
InChIInChI=1S/C41H36BrFN4O2/c1-4-48-36-25-22-31(38(43)39(36)49-29(2)3)27-46(35-23-20-30(26-44)21-24-35)40-45-37(42)28-47(40)41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-25,28-29H,4,27H2,1-3H3
InChIKeyYVGZVAQGAOEURQ-UHFFFAOYSA-N
MW715.67 g/mol
LogP10.02
Rot. Bonds12

About 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile

4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile (PubChem CID 69141287) has the molecular formula C41H36BrFN4O2 and a molecular weight of 715.67 g/mol. Its IUPAC name is 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile
PubChem CID69141287
Molecular FormulaC41H36BrFN4O2
Molecular Weight715.67 g/mol
Exact Mass714.20
IUPAC Name4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile
SMILESCCOc1ccc(CN(c2ccc(C#N)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1OC(C)C
InChIInChI=1S/C41H36BrFN4O2/c1-4-48-36-25-22-31(38(43)39(36)49-29(2)3)27-46(35-23-20-30(26-44)21-24-35)40-45-37(42)28-47(40)41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-25,28-29H,4,27H2,1-3H3
InChIKeyYVGZVAQGAOEURQ-UHFFFAOYSA-N
XLogP10.02
TPSA63.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.67
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
CID 86607935
4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile
CID 68812940
4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile
CID 68815614
[6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid
CID 68815089
(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(4-phenyl-1-tritylimidazol-2-yl)methanol
CID 68813196
4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile
CID 176963513
4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile
CID 68815212
4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile
CID 68812986
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile
CID 62970763
4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile
CID 176963330
3,4-diethoxy-2-fluorobenzonitrile
CID 23093717

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile?
The IUPAC name of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile (CID 69141287) is 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile is CCOc1ccc(CN(c2ccc(C#N)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1OC(C)C.
What is the InChIKey of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile?
The InChIKey is YVGZVAQGAOEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36BrFN4O2/c1-4-48-36-25-22-31(38(43)39(36)49-29(2)3)27-46(35-23-20-30(26-44)21-24-35)40-45-37(42)28-47(40)41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-25,28-29H,4,27H2,1-3H3.
What are the key properties of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile?
4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile has a molecular weight of 715.67 g/mol, XLogP of 10.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 69141287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).