1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C43H33F9N10O6S2 — CID 173163218

IUPAC1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1ccccc1)C(=O)Nn1c(-c2nc3cc(NC(=O)NCc4cccc(C(F)(F)F)c4)ccc3n2-c2cscn2)[n+](-c2cscn2)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C39H31F3N10O2S2.2C2HF3O2/c1-2-49(20-25-9-4-3-5-10-25)38(54)48-52-32-14-7-6-13-31(32)51(34-22-56-24-45-34)36(52)35-47-29-18-28(15-16-30(29)50(35)33-21-55-23-44-33)46-37(53)43-19-26-11-8-12-27(17-26)39(40,41)42;2*3-2(4,5)1(6)7/h3-18,21-24H,2,19-20H2,1H3,(H2-,43,46,47,48,53,54);2*(H,6,7)
InChIKeyIILOWVDJDUZTGV-UHFFFAOYSA-N
MW1020.92 g/mol
LogP8.29
Rot. Bonds10

About 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 173163218) has the molecular formula C43H33F9N10O6S2 and a molecular weight of 1020.92 g/mol. Its IUPAC name is 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID173163218
Molecular FormulaC43H33F9N10O6S2
Molecular Weight1020.92 g/mol
Exact Mass1020.19
IUPAC Name1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1ccccc1)C(=O)Nn1c(-c2nc3cc(NC(=O)NCc4cccc(C(F)(F)F)c4)ccc3n2-c2cscn2)[n+](-c2cscn2)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C39H31F3N10O2S2.2C2HF3O2/c1-2-49(20-25-9-4-3-5-10-25)38(54)48-52-32-14-7-6-13-31(32)51(34-22-56-24-45-34)36(52)35-47-29-18-28(15-16-30(29)50(35)33-21-55-23-44-33)46-37(53)43-19-26-11-8-12-27(17-26)39(40,41)42;2*3-2(4,5)1(6)7/h3-18,21-24H,2,19-20H2,1H3,(H2-,43,46,47,48,53,54);2*(H,6,7)
InChIKeyIILOWVDJDUZTGV-UHFFFAOYSA-N
XLogP8.29
TPSA203.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.92
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 173163218) is 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CCN(Cc1ccccc1)C(=O)Nn1c(-c2nc3cc(NC(=O)NCc4cccc(C(F)(F)F)c4)ccc3n2-c2cscn2)[n+](-c2cscn2)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is IILOWVDJDUZTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N10O2S2.2C2HF3O2/c1-2-49(20-25-9-4-3-5-10-25)38(54)48-52-32-14-7-6-13-31(32)51(34-22-56-24-45-34)36(52)35-47-29-18-28(15-16-30(29)50(35)33-21-55-23-44-33)46-37(53)43-19-26-11-8-12-27(17-26)39(40,41)42;2*3-2(4,5)1(6)7/h3-18,21-24H,2,19-20H2,1H3,(H2-,43,46,47,48,53,54);2*(H,6,7).
What are the key properties of 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 1020.92 g/mol, XLogP of 8.29, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-ethyl-3-[3-(1,3-thiazol-4-yl)-2-[1-(1,3-thiazol-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]benzimidazol-2-yl]benzimidazol-3-ium-1-yl]urea;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173163218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).