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

C25H27F3N4O2 — CID 58217405

IUPACmethyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H27F3N4O2/c1-5-6-12-31-20-11-10-16(23(33)34-4)13-19(20)29-22(31)17-8-7-9-18-21(17)32(14-15(2)3)24(30-18)25(26,27)28/h7-11,13,15H,5-6,12,14H2,1-4H3
InChIKeyPGIRYQKLQUGMTD-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.31
Rot. Bonds7

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

methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 58217405) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID58217405
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Namemethyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H27F3N4O2/c1-5-6-12-31-20-11-10-16(23(33)34-4)13-19(20)29-22(31)17-8-7-9-18-21(17)32(14-15(2)3)24(30-18)25(26,27)28/h7-11,13,15H,5-6,12,14H2,1-4H3
InChIKeyPGIRYQKLQUGMTD-UHFFFAOYSA-N
XLogP6.31
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 58217405) is methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is CCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is PGIRYQKLQUGMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-5-6-12-31-20-11-10-16(23(33)34-4)13-19(20)29-22(31)17-8-7-9-18-21(17)32(14-15(2)3)24(30-18)25(26,27)28/h7-11,13,15H,5-6,12,14H2,1-4H3.
What are the key properties of methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).