4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile

C48H43FN4O2 — CID 68815614

IUPAC4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile
SMILESCCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2nc(-c3ccccc3)c(C)n2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H43FN4O2/c1-5-54-41-30-42(44(49)43(31-41)55-33(2)3)46(51-40-28-26-35(32-50)27-29-40)47-52-45(36-18-10-6-11-19-36)34(4)53(47)48(37-20-12-7-13-21-37,38-22-14-8-15-23-38)39-24-16-9-17-25-39/h6-31,33,46,51H,5H2,1-4H3
InChIKeyQHRJSGWHCZHBIH-UHFFFAOYSA-N
MW726.90 g/mol
LogP11.10
Rot. Bonds13

About 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile

4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile (PubChem CID 68815614) has the molecular formula C48H43FN4O2 and a molecular weight of 726.90 g/mol. Its IUPAC name is 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile
PubChem CID68815614
Molecular FormulaC48H43FN4O2
Molecular Weight726.90 g/mol
Exact Mass726.34
IUPAC Name4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile
SMILESCCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2nc(-c3ccccc3)c(C)n2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H43FN4O2/c1-5-54-41-30-42(44(49)43(31-41)55-33(2)3)46(51-40-28-26-35(32-50)27-29-40)47-52-45(36-18-10-6-11-19-36)34(4)53(47)48(37-20-12-7-13-21-37,38-22-14-8-15-23-38)39-24-16-9-17-25-39/h6-31,33,46,51H,5H2,1-4H3
InChIKeyQHRJSGWHCZHBIH-UHFFFAOYSA-N
XLogP11.10
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile
CID 68815212
4-[[(4-bromo-1-tritylimidazol-2-yl)-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-2-fluorophenyl]methyl]amino]benzonitrile
CID 68816820
(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(4-phenyl-1-tritylimidazol-2-yl)methanol
CID 68813196
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110
4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile
CID 68812986
4-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl-[4-methyl-1-(phenylmethoxymethyl)benzimidazol-2-yl]amino]benzonitrile
CID 68812940
4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile
CID 69141287
4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87585369
4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700728
2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;bis(2,2,2-trifluoroacetic acid)
CID 87585967
4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
CID 86607935
2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
CID 22040023

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile?
The IUPAC name of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile (CID 68815614) is 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile is CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2nc(-c3ccccc3)c(C)n2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile?
The InChIKey is QHRJSGWHCZHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43FN4O2/c1-5-54-41-30-42(44(49)43(31-41)55-33(2)3)46(51-40-28-26-35(32-50)27-29-40)47-52-45(36-18-10-6-11-19-36)34(4)53(47)48(37-20-12-7-13-21-37,38-22-14-8-15-23-38)39-24-16-9-17-25-39/h6-31,33,46,51H,5H2,1-4H3.
What are the key properties of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile?
4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile has a molecular weight of 726.90 g/mol, XLogP of 11.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-methyl-4-phenyl-1-tritylimidazol-2-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 68815614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).