2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

C26H21Cl2FN6O — CID 121407207

IUPAC2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)c3ccc(F)cc3)[nH]c2cc1C
InChIInChI=1S/C26H21Cl2FN6O/c1-14-7-22-23(8-15(14)2)34-25(33-22)19(16-3-5-17(29)6-4-16)11-30-26(36)24-20(27)9-18(10-21(24)28)35-12-31-32-13-35/h3-10,12-13,19H,11H2,1-2H3,(H,30,36)(H,33,34)
InChIKeyZXOSANLDRROZIG-UHFFFAOYSA-N
MW523.40 g/mol
LogP5.77
Rot. Bonds6

About 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 121407207) has the molecular formula C26H21Cl2FN6O and a molecular weight of 523.40 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID121407207
Molecular FormulaC26H21Cl2FN6O
Molecular Weight523.40 g/mol
Exact Mass522.11
IUPAC Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)c3ccc(F)cc3)[nH]c2cc1C
InChIInChI=1S/C26H21Cl2FN6O/c1-14-7-22-23(8-15(14)2)34-25(33-22)19(16-3-5-17(29)6-4-16)11-30-26(36)24-20(27)9-18(10-21(24)28)35-12-31-32-13-35/h3-10,12-13,19H,11H2,1-2H3,(H,30,36)(H,33,34)
InChIKeyZXOSANLDRROZIG-UHFFFAOYSA-N
XLogP5.77
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 121407207) is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)c3ccc(F)cc3)[nH]c2cc1C.
What is the InChIKey of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is ZXOSANLDRROZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN6O/c1-14-7-22-23(8-15(14)2)34-25(33-22)19(16-3-5-17(29)6-4-16)11-30-26(36)24-20(27)9-18(10-21(24)28)35-12-31-32-13-35/h3-10,12-13,19H,11H2,1-2H3,(H,30,36)(H,33,34).
What are the key properties of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 523.40 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 121407207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).