methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate

C37H35Cl2N3O2 — CID 126616481

IUPACmethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(Cn3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1
InChIInChI=1S/C37H35Cl2N3O2/c1-44-37(43)28-8-15-32(16-9-28)41-20-18-24(19-21-41)23-42-34-22-29(10-17-33(34)40-36(42)27-2-3-27)35(25-4-11-30(38)12-5-25)26-6-13-31(39)14-7-26/h4-17,22,24,27,35H,2-3,18-21,23H2,1H3
InChIKeyJYZIKCKVDOEAOM-UHFFFAOYSA-N
MW624.61 g/mol
LogP9.10
Rot. Bonds8

About methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate

methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 126616481) has the molecular formula C37H35Cl2N3O2 and a molecular weight of 624.61 g/mol. Its IUPAC name is methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
PubChem CID126616481
Molecular FormulaC37H35Cl2N3O2
Molecular Weight624.61 g/mol
Exact Mass623.21
IUPAC Namemethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(Cn3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1
InChIInChI=1S/C37H35Cl2N3O2/c1-44-37(43)28-8-15-32(16-9-28)41-20-18-24(19-21-41)23-42-34-22-29(10-17-33(34)40-36(42)27-2-3-27)35(25-4-11-30(38)12-5-25)26-6-13-31(39)14-7-26/h4-17,22,24,27,35H,2-3,18-21,23H2,1H3
InChIKeyJYZIKCKVDOEAOM-UHFFFAOYSA-N
XLogP9.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate
CID 126616444
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid
CID 126641338
6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid
CID 126616155
4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid
CID 126616592
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol
CID 126616250
[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate
CID 126642696
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
CID 126616549
3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride
CID 126616932
4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid
CID 126617173
N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide
CID 126616457
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
CID 125468915
2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid
CID 126616399

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate (CID 126616481) is methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(Cn3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate?
The InChIKey is JYZIKCKVDOEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N3O2/c1-44-37(43)28-8-15-32(16-9-28)41-20-18-24(19-21-41)23-42-34-22-29(10-17-33(34)40-36(42)27-2-3-27)35(25-4-11-30(38)12-5-25)26-6-13-31(39)14-7-26/h4-17,22,24,27,35H,2-3,18-21,23H2,1H3.
What are the key properties of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate?
methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 624.61 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 126616481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).