5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid

C24H24Cl4F3N3O3 — CID 21188812

IUPAC5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OCc2nc3cc(Cl)c(Cl)cc3n2CCCC2CCCCN2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23Cl4N3O.C2HF3O2/c23-14-6-7-21(18(26)10-14)30-13-22-28-19-11-16(24)17(25)12-20(19)29(22)9-3-5-15-4-1-2-8-27-15;3-2(4,5)1(6)7/h6-7,10-12,15,27H,1-5,8-9,13H2;(H,6,7)
InChIKeyAOTFAVHCWWVWCR-UHFFFAOYSA-N
MW601.28 g/mol
LogP7.78
Rot. Bonds7

About 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid

5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 21188812) has the molecular formula C24H24Cl4F3N3O3 and a molecular weight of 601.28 g/mol. Its IUPAC name is 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID21188812
Molecular FormulaC24H24Cl4F3N3O3
Molecular Weight601.28 g/mol
Exact Mass599.05
IUPAC Name5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OCc2nc3cc(Cl)c(Cl)cc3n2CCCC2CCCCN2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23Cl4N3O.C2HF3O2/c23-14-6-7-21(18(26)10-14)30-13-22-28-19-11-16(24)17(25)12-20(19)29(22)9-3-5-15-4-1-2-8-27-15;3-2(4,5)1(6)7/h6-7,10-12,15,27H,1-5,8-9,13H2;(H,6,7)
InChIKeyAOTFAVHCWWVWCR-UHFFFAOYSA-N
XLogP7.78
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.28
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid (CID 21188812) is 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid is Clc1ccc(OCc2nc3cc(Cl)c(Cl)cc3n2CCCC2CCCCN2)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is AOTFAVHCWWVWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl4N3O.C2HF3O2/c23-14-6-7-21(18(26)10-14)30-13-22-28-19-11-16(24)17(25)12-20(19)29(22)9-3-5-15-4-1-2-8-27-15;3-2(4,5)1(6)7/h6-7,10-12,15,27H,1-5,8-9,13H2;(H,6,7).
What are the key properties of 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid?
5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 601.28 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21188812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).