N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide

C28H18N4O2 — CID 90213286

IUPACN-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
SMILESN#Cc1cccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)cc2)c1
InChIInChI=1S/C28H18N4O2/c29-17-19-3-1-5-25(15-19)31-27(33)23-11-7-21(8-12-23)22-9-13-24(14-10-22)28(34)32-26-6-2-4-20(16-26)18-30/h1-16H,(H,31,33)(H,32,34)
InChIKeyXPINDVLFCAWHQL-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.60
Rot. Bonds5

About N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide

N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide (PubChem CID 90213286) has the molecular formula C28H18N4O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
PubChem CID90213286
Molecular FormulaC28H18N4O2
Molecular Weight442.48 g/mol
Exact Mass442.14
IUPAC NameN-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
SMILESN#Cc1cccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)cc2)c1
InChIInChI=1S/C28H18N4O2/c29-17-19-3-1-5-25(15-19)31-27(33)23-11-7-21(8-12-23)22-9-13-24(14-10-22)28(34)32-26-6-2-4-20(16-26)18-30/h1-16H,(H,31,33)(H,32,34)
InChIKeyXPINDVLFCAWHQL-UHFFFAOYSA-N
XLogP5.60
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-4-iodobenzamide
CID 875242
N-(3-cyanophenyl)-4-(methylamino)benzamide
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1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
N-(3-cyanophenyl)-4-(iodomethyl)benzamide
CID 91264729
N-(3-cyanophenyl)-4-(difluoromethylsulfanyl)benzamide
CID 17469695
N-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612
N-(3-cyanophenyl)-4-[(E)-4,4-dimethylpent-2-en-2-yl]benzamide
CID 11381576
4-bromo-N-(3-cyanophenyl)-3-fluorobenzamide
CID 47421832

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide?
The IUPAC name of N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide (CID 90213286) is N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide?
The canonical SMILES for N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide is N#Cc1cccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)cc2)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide?
The InChIKey is XPINDVLFCAWHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O2/c29-17-19-3-1-5-25(15-19)31-27(33)23-11-7-21(8-12-23)22-9-13-24(14-10-22)28(34)32-26-6-2-4-20(16-26)18-30/h1-16H,(H,31,33)(H,32,34).
What are the key properties of N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide?
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide has a molecular weight of 442.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 90213286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).