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

C27H21N5O2 — CID 10253040

IUPAC5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide
SMILESCn1cncc1C(OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H21N5O2/c1-32-18-30-16-25(32)26(21-10-7-19(14-28)8-11-21)34-17-22-12-9-20(15-29)13-24(22)27(33)31-23-5-3-2-4-6-23/h2-13,16,18,26H,17H2,1H3,(H,31,33)
InChIKeyQPSAUOPJRGVDPC-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.72
Rot. Bonds7

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

5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide (PubChem CID 10253040) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide
PubChem CID10253040
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Name5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide
SMILESCn1cncc1C(OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H21N5O2/c1-32-18-30-16-25(32)26(21-10-7-19(14-28)8-11-21)34-17-22-12-9-20(15-29)13-24(22)27(33)31-23-5-3-2-4-6-23/h2-13,16,18,26H,17H2,1H3,(H,31,33)
InChIKeyQPSAUOPJRGVDPC-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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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide?
The IUPAC name of 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide (CID 10253040) is 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide.
What is the SMILES notation for 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide?
The canonical SMILES for 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide is Cn1cncc1C(OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide?
The InChIKey is QPSAUOPJRGVDPC-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)34-17-22-12-9-20(15-29)13-24(22)27(33)31-23-5-3-2-4-6-23/h2-13,16,18,26H,17H2,1H3,(H,31,33).
What are the key properties of 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide?
5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide 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 5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-N-phenylbenzamide is sourced from PubChem (CID 10253040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).