methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate

C25H29F3N4O3 — CID 51348494

About methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate

methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 51348494) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate
• PubChem CID: 51348494
• Molecular Formula: C25H29F3N4O3
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.22
• IUPAC Name: methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate
• SMILES: COCCCn1c(-c2cccc3c2N(CC(C)C)C(C(F)(F)F)N3)nc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C25H29F3N4O3/c1-15(2)14-32-21-17(7-5-8-18(21)30-24(32)25(26,27)28)22-29-19-13-16(23(33)35-4)9-10-20(19)31(22)11-6-12-34-3/h5,7-10,13,15,24,30H,6,11-12,14H2,1-4H3
• InChIKey: RNALZYWFVGSLMX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate (CID 51348494) is methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate is COCCCn1c(-c2cccc3c2N(CC(C)C)C(C(F)(F)F)N3)nc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate?

The InChIKey is RNALZYWFVGSLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-15(2)14-32-21-17(7-5-8-18(21)30-24(32)25(26,27)28)22-29-19-13-16(23(33)35-4)9-10-20(19)31(22)11-6-12-34-3/h5,7-10,13,15,24,30H,6,11-12,14H2,1-4H3.

What are the key properties of methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate?

methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 51348494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).