N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide

C29H21Cl2N7O — CID 167828284

IUPACN-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(-n3cnc4ccccc43)cc2Cl)c(-n2cc(-c3ccc(Cl)cn3)nn2)c1
InChIInChI=1S/C29H21Cl2N7O/c1-18-6-10-22(28(12-18)38-16-26(35-36-38)24-11-8-20(30)15-32-24)29(39)33-14-19-7-9-21(13-23(19)31)37-17-34-25-4-2-3-5-27(25)37/h2-13,15-17H,14H2,1H3,(H,33,39)
InChIKeyCNKGVERFJJRTGT-UHFFFAOYSA-N
MW554.44 g/mol
LogP6.21
Rot. Bonds6

About N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide

N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 167828284) has the molecular formula C29H21Cl2N7O and a molecular weight of 554.44 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID167828284
Molecular FormulaC29H21Cl2N7O
Molecular Weight554.44 g/mol
Exact Mass553.12
IUPAC NameN-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(-n3cnc4ccccc43)cc2Cl)c(-n2cc(-c3ccc(Cl)cn3)nn2)c1
InChIInChI=1S/C29H21Cl2N7O/c1-18-6-10-22(28(12-18)38-16-26(35-36-38)24-11-8-20(30)15-32-24)29(39)33-14-19-7-9-21(13-23(19)31)37-17-34-25-4-2-3-5-27(25)37/h2-13,15-17H,14H2,1H3,(H,33,39)
InChIKeyCNKGVERFJJRTGT-UHFFFAOYSA-N
XLogP6.21
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 167828284) is N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc(-n3cnc4ccccc43)cc2Cl)c(-n2cc(-c3ccc(Cl)cn3)nn2)c1.
What is the InChIKey of N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is CNKGVERFJJRTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N7O/c1-18-6-10-22(28(12-18)38-16-26(35-36-38)24-11-8-20(30)15-32-24)29(39)33-14-19-7-9-21(13-23(19)31)37-17-34-25-4-2-3-5-27(25)37/h2-13,15-17H,14H2,1H3,(H,33,39).
What are the key properties of N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 554.44 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 167828284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).