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

C25H27F3N4O3 — CID 58217207

IUPACmethyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H27F3N4O3/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/h5,7-10,13,15H,6,11-12,14H2,1-4H3
InChIKeyBRRAVPXHBCWFPZ-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.55
Rot. Bonds8

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

methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 58217207) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID58217207
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Namemethyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H27F3N4O3/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/h5,7-10,13,15H,6,11-12,14H2,1-4H3
InChIKeyBRRAVPXHBCWFPZ-UHFFFAOYSA-N
XLogP5.55
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 58217207) is methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is COCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is BRRAVPXHBCWFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/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/h5,7-10,13,15H,6,11-12,14H2,1-4H3.
What are the key properties of methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 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)benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).