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

C31H31F3N4O2 — CID 58217268

IUPACmethyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
SMILESCCCCCn1c(C(F)(F)F)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCc3ccccc3)c21
InChIInChI=1S/C31H31F3N4O2/c1-3-4-8-18-38-27-23(14-9-15-24(27)36-30(38)31(32,33)34)28-35-25-20-22(29(39)40-2)16-17-26(25)37(28)19-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,3-4,8,10,13,18-19H2,1-2H3
InChIKeyZJYFUKLRAIEFJI-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.68
Rot. Bonds10

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

methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate (PubChem CID 58217268) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
PubChem CID58217268
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC Namemethyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
SMILESCCCCCn1c(C(F)(F)F)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCc3ccccc3)c21
InChIInChI=1S/C31H31F3N4O2/c1-3-4-8-18-38-27-23(14-9-15-24(27)36-30(38)31(32,33)34)28-35-25-20-22(29(39)40-2)16-17-26(25)37(28)19-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,3-4,8,10,13,18-19H2,1-2H3
InChIKeyZJYFUKLRAIEFJI-UHFFFAOYSA-N
XLogP7.68
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate (CID 58217268) is methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate is CCCCCn1c(C(F)(F)F)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCc3ccccc3)c21.
What is the InChIKey of methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate?
The InChIKey is ZJYFUKLRAIEFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-3-4-8-18-38-27-23(14-9-15-24(27)36-30(38)31(32,33)34)28-35-25-20-22(29(39)40-2)16-17-26(25)37(28)19-10-13-21-11-6-5-7-12-21/h5-7,9,11-12,14-17,20H,3-4,8,10,13,18-19H2,1-2H3.
What are the key properties of methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate?
methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate has a molecular weight of 548.61 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 58217268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).