2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C37H33F3N4O6 — CID 67771600

IUPAC2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N3C(=O)CN(Cc4ccccc4)C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H32N4O4.C2HF3O2/c1-2-3-13-32-36-30-19-18-27(39-33(40)23-37(35(39)43)21-24-9-5-4-6-10-24)20-31(30)38(32)22-25-14-16-26(17-15-25)28-11-7-8-12-29(28)34(41)42;3-2(4,5)1(6)7/h4-12,14-20H,2-3,13,21-23H2,1H3,(H,41,42);(H,6,7)
InChIKeyVEAGOHRHQDEVJG-UHFFFAOYSA-N
MW686.69 g/mol
LogP7.39
Rot. Bonds10

About 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67771600) has the molecular formula C37H33F3N4O6 and a molecular weight of 686.69 g/mol. Its IUPAC name is 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67771600
Molecular FormulaC37H33F3N4O6
Molecular Weight686.69 g/mol
Exact Mass686.24
IUPAC Name2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N3C(=O)CN(Cc4ccccc4)C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H32N4O4.C2HF3O2/c1-2-3-13-32-36-30-19-18-27(39-33(40)23-37(35(39)43)21-24-9-5-4-6-10-24)20-31(30)38(32)22-25-14-16-26(17-15-25)28-11-7-8-12-29(28)34(41)42;3-2(4,5)1(6)7/h4-12,14-20H,2-3,13,21-23H2,1H3,(H,41,42);(H,6,7)
InChIKeyVEAGOHRHQDEVJG-UHFFFAOYSA-N
XLogP7.39
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.69
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67771600) is 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCc1nc2ccc(N3C(=O)CN(Cc4ccccc4)C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VEAGOHRHQDEVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4.C2HF3O2/c1-2-3-13-32-36-30-19-18-27(39-33(40)23-37(35(39)43)21-24-9-5-4-6-10-24)20-31(30)38(32)22-25-14-16-26(17-15-25)28-11-7-8-12-29(28)34(41)42;3-2(4,5)1(6)7/h4-12,14-20H,2-3,13,21-23H2,1H3,(H,41,42);(H,6,7).
What are the key properties of 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 686.69 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67771600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).