2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate

C25H29ClF3N3O3 — CID 10649406

IUPAC2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
SMILESCc1ccc2nc(COc3ccc(Cl)cc3)n(CCCC3CCC[NH2+]C3)c2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H28ClN3O.C2HF3O2/c1-17-6-11-21-22(14-17)27(13-3-5-18-4-2-12-25-15-18)23(26-21)16-28-20-9-7-19(24)8-10-20;3-2(4,5)1(6)7/h6-11,14,18,25H,2-5,12-13,15-16H2,1H3;(H,6,7)
InChIKeyJOYDLNMJDVWJPY-UHFFFAOYSA-N
MW511.97 g/mol
LogP3.63
Rot. Bonds7

About 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate

2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate (PubChem CID 10649406) has the molecular formula C25H29ClF3N3O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
PubChem CID10649406
Molecular FormulaC25H29ClF3N3O3
Molecular Weight511.97 g/mol
Exact Mass511.18
IUPAC Name2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
SMILESCc1ccc2nc(COc3ccc(Cl)cc3)n(CCCC3CCC[NH2+]C3)c2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H28ClN3O.C2HF3O2/c1-17-6-11-21-22(14-17)27(13-3-5-18-4-2-12-25-15-18)23(26-21)16-28-20-9-7-19(24)8-10-20;3-2(4,5)1(6)7/h6-11,14,18,25H,2-5,12-13,15-16H2,1H3;(H,6,7)
InChIKeyJOYDLNMJDVWJPY-UHFFFAOYSA-N
XLogP3.63
TPSA83.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate (CID 10649406) is 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate is Cc1ccc2nc(COc3ccc(Cl)cc3)n(CCCC3CCC[NH2+]C3)c2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate?
The InChIKey is JOYDLNMJDVWJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O.C2HF3O2/c1-17-6-11-21-22(14-17)27(13-3-5-18-4-2-12-25-15-18)23(26-21)16-28-20-9-7-19(24)8-10-20;3-2(4,5)1(6)7/h6-11,14,18,25H,2-5,12-13,15-16H2,1H3;(H,6,7).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate?
2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate has a molecular weight of 511.97 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 10649406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).