N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide

C28H19ClN4O — CID 72948989

IUPACN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H19ClN4O/c1-17-14-20(19-8-6-18(16-30)7-9-19)10-12-22(17)28(34)31-21-11-13-24(29)23(15-21)27-32-25-4-2-3-5-26(25)33-27/h2-15H,1H3,(H,31,34)(H,32,33)
InChIKeyNCAONKJGADVPMW-UHFFFAOYSA-N
MW462.94 g/mol
LogP6.98
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide (PubChem CID 72948989) has the molecular formula C28H19ClN4O and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide
PubChem CID72948989
Molecular FormulaC28H19ClN4O
Molecular Weight462.94 g/mol
Exact Mass462.12
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H19ClN4O/c1-17-14-20(19-8-6-18(16-30)7-9-19)10-12-22(17)28(34)31-21-11-13-24(29)23(15-21)27-32-25-4-2-3-5-26(25)33-27/h2-15H,1H3,(H,31,34)(H,32,33)
InChIKeyNCAONKJGADVPMW-UHFFFAOYSA-N
XLogP6.98
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide (CID 72948989) is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide is Cc1cc(-c2ccc(C#N)cc2)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide?
The InChIKey is NCAONKJGADVPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O/c1-17-14-20(19-8-6-18(16-30)7-9-19)10-12-22(17)28(34)31-21-11-13-24(29)23(15-21)27-32-25-4-2-3-5-26(25)33-27/h2-15H,1H3,(H,31,34)(H,32,33).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide?
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide has a molecular weight of 462.94 g/mol, XLogP of 6.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(4-cyanophenyl)-2-methylbenzamide is sourced from PubChem (CID 72948989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).