2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide

C27H25ClN6O2 — CID 121399128

IUPAC2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide
SMILESCOc1cc(-n2cnnc2)cc(Cl)c1C(=O)NCC(c1ccccc1)c1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C27H25ClN6O2/c1-16-9-22-23(10-17(16)2)33-26(32-22)20(18-7-5-4-6-8-18)13-29-27(35)25-21(28)11-19(12-24(25)36-3)34-14-30-31-15-34/h4-12,14-15,20H,13H2,1-3H3,(H,29,35)(H,32,33)
InChIKeyHQBXONCZYNQXOV-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.98
Rot. Bonds7

About 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 121399128) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID121399128
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC Name2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide
SMILESCOc1cc(-n2cnnc2)cc(Cl)c1C(=O)NCC(c1ccccc1)c1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C27H25ClN6O2/c1-16-9-22-23(10-17(16)2)33-26(32-22)20(18-7-5-4-6-8-18)13-29-27(35)25-21(28)11-19(12-24(25)36-3)34-14-30-31-15-34/h4-12,14-15,20H,13H2,1-3H3,(H,29,35)(H,32,33)
InChIKeyHQBXONCZYNQXOV-UHFFFAOYSA-N
XLogP4.98
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide (CID 121399128) is 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide is COc1cc(-n2cnnc2)cc(Cl)c1C(=O)NCC(c1ccccc1)c1nc2cc(C)c(C)cc2[nH]1.
What is the InChIKey of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is HQBXONCZYNQXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-16-9-22-23(10-17(16)2)33-26(32-22)20(18-7-5-4-6-8-18)13-29-27(35)25-21(28)11-19(12-24(25)36-3)34-14-30-31-15-34/h4-12,14-15,20H,13H2,1-3H3,(H,29,35)(H,32,33).
What are the key properties of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 500.99 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methoxy-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 121399128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).