2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C25H20Cl3N7O2 — CID 121407245

IUPAC2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)c2nc3ccc(Cl)cc3[nH]2)cn1
InChIInChI=1S/C25H20Cl3N7O2/c1-13-31-12-35(34-13)16-8-18(27)23(19(28)9-16)25(36)30-11-17(14-3-6-22(37-2)29-10-14)24-32-20-5-4-15(26)7-21(20)33-24/h3-10,12,17H,11H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyHACYMKQPZZCVPW-UHFFFAOYSA-N
MW556.84 g/mol
LogP5.38
Rot. Bonds7

About 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121407245) has the molecular formula C25H20Cl3N7O2 and a molecular weight of 556.84 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID121407245
Molecular FormulaC25H20Cl3N7O2
Molecular Weight556.84 g/mol
Exact Mass555.07
IUPAC Name2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)c2nc3ccc(Cl)cc3[nH]2)cn1
InChIInChI=1S/C25H20Cl3N7O2/c1-13-31-12-35(34-13)16-8-18(27)23(19(28)9-16)25(36)30-11-17(14-3-6-22(37-2)29-10-14)24-32-20-5-4-15(26)7-21(20)33-24/h3-10,12,17H,11H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyHACYMKQPZZCVPW-UHFFFAOYSA-N
XLogP5.38
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

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Related Compounds

2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192989
2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 127032673
US10189819, Example 81
CID 121399324
US10189819, Example 48
CID 121407208
US10189819, Example 49
CID 121407250
US9732075, Example 4.74
CID 118127272
US10189819, Example 60
CID 121399121
US10189819, Example 61
CID 121399159
US10189819, Example 59
CID 121399172
US10189819, Example 57
CID 121399257
US10189819, Example 63
CID 121399260
US10189819, Example 67
CID 121399271

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121407245) is 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is COc1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)c2nc3ccc(Cl)cc3[nH]2)cn1.
What is the InChIKey of 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is HACYMKQPZZCVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N7O2/c1-13-31-12-35(34-13)16-8-18(27)23(19(28)9-16)25(36)30-11-17(14-3-6-22(37-2)29-10-14)24-32-20-5-4-15(26)7-21(20)33-24/h3-10,12,17H,11H2,1-2H3,(H,30,36)(H,32,33).
What are the key properties of 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 556.84 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121407245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).