methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate

C34H29Cl2FN6O3 — CID 156856922

About methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate

methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 156856922) has the molecular formula C34H29Cl2FN6O3 and a molecular weight of 659.55 g/mol. Its IUPAC name is methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate
• PubChem CID: 156856922
• Molecular Formula: C34H29Cl2FN6O3
• Molecular Weight: 659.55 g/mol
• Exact Mass: 658.17
• IUPAC Name: methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate
• SMILES: CCCn1cnnc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)c(Cl)c2)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C34H29Cl2FN6O3/c1-3-13-42-20-38-41-32(42)18-43-30-16-22(34(44)45-2)9-12-29(30)39-31(43)15-21-7-11-25(26(36)14-21)28-5-4-6-33(40-28)46-19-23-8-10-24(35)17-27(23)37/h4-12,14,16-17,20H,3,13,15,18-19H2,1-2H3
• InChIKey: JNJXPWGXKCOSEZ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 96.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.55
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate (CID 156856922) is methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate is CCCn1cnnc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)c(Cl)c2)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate?

The InChIKey is JNJXPWGXKCOSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2FN6O3/c1-3-13-42-20-38-41-32(42)18-43-30-16-22(34(44)45-2)9-12-29(30)39-31(43)15-21-7-11-25(26(36)14-21)28-5-4-6-33(40-28)46-19-23-8-10-24(35)17-27(23)37/h4-12,14,16-17,20H,3,13,15,18-19H2,1-2H3.

What are the key properties of methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate?

methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 659.55 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 156856922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).