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

C25H29ClF3N3O3 — CID 10625561

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCC[NH2+]C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H28ClN3O.C2HF3O2/c1-17-5-2-8-21-23(17)26-22(16-28-20-11-9-19(24)10-12-20)27(21)14-4-7-18-6-3-13-25-15-18;3-2(4,5)1(6)7/h2,5,8-12,18,25H,3-4,6-7,13-16H2,1H3;(H,6,7)
InChIKeyFVWUKSQCKJGPIN-UHFFFAOYSA-N
MW511.97 g/mol
LogP3.63
Rot. Bonds7

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

2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate (PubChem CID 10625561) has the molecular formula C25H29ClF3N3O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
PubChem CID10625561
Molecular FormulaC25H29ClF3N3O3
Molecular Weight511.97 g/mol
Exact Mass511.18
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCC[NH2+]C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H28ClN3O.C2HF3O2/c1-17-5-2-8-21-23(17)26-22(16-28-20-11-9-19(24)10-12-20)27(21)14-4-7-18-6-3-13-25-15-18;3-2(4,5)1(6)7/h2,5,8-12,18,25H,3-4,6-7,13-16H2,1H3;(H,6,7)
InChIKeyFVWUKSQCKJGPIN-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]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate with MolForge

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-(2-piperidin-1-ium-3-ylethoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10795081
2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10842777
2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10649406
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
CID 21188727
2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 21188722
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
CID 21188630
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643
3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate
CID 21188779
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188541

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate (CID 10625561) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCC[NH2+]C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate?
The InChIKey is FVWUKSQCKJGPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O.C2HF3O2/c1-17-5-2-8-21-23(17)26-22(16-28-20-11-9-19(24)10-12-20)27(21)14-4-7-18-6-3-13-25-15-18;3-2(4,5)1(6)7/h2,5,8-12,18,25H,3-4,6-7,13-16H2,1H3;(H,6,7).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate?
2-[(4-chlorophenoxy)methyl]-4-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]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 10625561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).