2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid

C29H35ClF3N3O4 — CID 21188722

IUPAC2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OCc2nc3c(OC4CCCC4)cccc3n2CCCC2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34ClN3O2.C2HF3O2/c28-21-10-12-22(13-11-21)32-19-26-30-27-24(8-3-9-25(27)33-23-6-1-2-7-23)31(26)18-4-5-20-14-16-29-17-15-20;3-2(4,5)1(6)7/h3,8-13,20,23,29H,1-2,4-7,14-19H2;(H,6,7)
InChIKeyKHBMOUWRRWBYLU-UHFFFAOYSA-N
MW582.06 g/mol
LogP7.00
Rot. Bonds9

About 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid

2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 21188722) has the molecular formula C29H35ClF3N3O4 and a molecular weight of 582.06 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID21188722
Molecular FormulaC29H35ClF3N3O4
Molecular Weight582.06 g/mol
Exact Mass581.23
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OCc2nc3c(OC4CCCC4)cccc3n2CCCC2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34ClN3O2.C2HF3O2/c28-21-10-12-22(13-11-21)32-19-26-30-27-24(8-3-9-25(27)33-23-6-1-2-7-23)31(26)18-4-5-20-14-16-29-17-15-20;3-2(4,5)1(6)7/h3,8-13,20,23,29H,1-2,4-7,14-19H2;(H,6,7)
InChIKeyKHBMOUWRRWBYLU-UHFFFAOYSA-N
XLogP7.00
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
CID 20669101
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 70162304
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]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole
CID 20669079
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]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
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
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
CID 21188810
tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 70162310
tert-butyl 3-[3-[2-[(4-chlorophenoxy)methyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188665
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid (CID 21188722) is 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid is Clc1ccc(OCc2nc3c(OC4CCCC4)cccc3n2CCCC2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is KHBMOUWRRWBYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2.C2HF3O2/c28-21-10-12-22(13-11-21)32-19-26-30-27-24(8-3-9-25(27)33-23-6-1-2-7-23)31(26)18-4-5-20-14-16-29-17-15-20;3-2(4,5)1(6)7/h3,8-13,20,23,29H,1-2,4-7,14-19H2;(H,6,7).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid?
2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 582.06 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21188722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).