N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide

C27H21N5O2 — CID 11166764

IUPACN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide
SMILESCn1cncc1C(OCc1ccc(C#N)cc1NC(=O)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H21N5O2/c1-32-18-30-16-25(32)26(21-10-7-19(14-28)8-11-21)34-17-23-12-9-20(15-29)13-24(23)31-27(33)22-5-3-2-4-6-22/h2-13,16,18,26H,17H2,1H3,(H,31,33)
InChIKeyXXEJXGJRAHZBLT-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.72
Rot. Bonds7

About N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide

N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide (PubChem CID 11166764) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide
PubChem CID11166764
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC NameN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide
SMILESCn1cncc1C(OCc1ccc(C#N)cc1NC(=O)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H21N5O2/c1-32-18-30-16-25(32)26(21-10-7-19(14-28)8-11-21)34-17-23-12-9-20(15-29)13-24(23)31-27(33)22-5-3-2-4-6-22/h2-13,16,18,26H,17H2,1H3,(H,31,33)
InChIKeyXXEJXGJRAHZBLT-UHFFFAOYSA-N
XLogP4.72
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-5-cyano-2-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzamide
CID 9869839
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-{[(3,5-difluorophenyl)methyl]amino}benzonitrile
CID 11419991
5-cyano-2-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-N-phenylbenzamide
CID 10253040
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3,5-difluoro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10116169
5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 44352475
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(2,3-difluoro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 44352337
Methyl 3-[[[4-cyano-3-(2-methylphenyl)phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]benzoate
CID 44391744
Methyl 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]benzoate
CID 44391759
5-[(4-Cyano-benzyloxy)-(3-methyl-3H-imidazol-4-yl)-methyl]-2''''-formyl-biphenyl-2-carbonitrile
CID 44392027
2'-Cyano-5'-(((4-cyanobenzyl)oxy)(1-methyl-1h-imidazol-5-yl)methyl)(1,1'-biphenyl)-2-carboxylic acid
CID 44392060
Methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
CID 10368640
Methyl 4-[[3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157195

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide?
The IUPAC name of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide (CID 11166764) is N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide.
What is the SMILES notation for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide?
The canonical SMILES for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide is Cn1cncc1C(OCc1ccc(C#N)cc1NC(=O)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide?
The InChIKey is XXEJXGJRAHZBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-32-18-30-16-25(32)26(21-10-7-19(14-28)8-11-21)34-17-23-12-9-20(15-29)13-24(23)31-27(33)22-5-3-2-4-6-22/h2-13,16,18,26H,17H2,1H3,(H,31,33).
What are the key properties of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide?
N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide has a molecular weight of 447.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]benzamide is sourced from PubChem (CID 11166764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).