1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid

C115H122Cl5N13O15 — CID 158172090

IUPAC1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid
SMILESCCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(C(=O)C2=Nc3ccccc3C2)CC1.CCOC(=O)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1.ClCc1ccc(Cl)cc1.O=C(NCCc1ccncc1)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1.O=C(O)C1=Cc2ccccc2C1.O=C(O)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H28ClN5O2.C23H24ClN3O3.C21H20ClN3O3.C17H20N2O3.C10H8O2.C9H16O2.C7H6Cl2/c29-23-7-5-21(6-8-23)19-34-25-4-2-1-3-24(25)32-26(34)28(36)33-17-12-22(13-18-33)27(35)31-16-11-20-9-14-30-15-10-20;1-2-30-23(29)17-11-13-26(14-12-17)22(28)21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-18(24)10-8-16;22-16-7-5-14(6-8-16)13-25-18-4-2-1-3-17(18)23-19(25)20(26)24-11-9-15(10-12-24)21(27)28;1-2-22-17(21)12-7-9-19(10-8-12)16(20)15-11-13-5-3-4-6-14(13)18-15;11-10(12)9-5-7-3-1-2-4-8(7)6-9;1-2-11-9(10)8-6-4-3-5-7-8;8-5-6-1-3-7(9)4-2-6/h1-10,14-15,22H,11-13,16-19H2,(H,31,35);3-10,17H,2,11-15H2,1H3;1-8,15H,9-13H2,(H,27,28);3-6,12H,2,7-11H2,1H3;1-5H,6H2,(H,11,12);8H,2-7H2,1H3;1-4H,5H2
InChIKeyFXOQQYMSWYWEFF-UHFFFAOYSA-N
MW2103.58 g/mol
LogP21.21
Rot. Bonds23

About 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid

1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid (PubChem CID 158172090) has the molecular formula C115H122Cl5N13O15 and a molecular weight of 2103.58 g/mol. Its IUPAC name is 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid
PubChem CID158172090
Molecular FormulaC115H122Cl5N13O15
Molecular Weight2103.58 g/mol
Exact Mass2099.76
IUPAC Name1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid
SMILESCCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(C(=O)C2=Nc3ccccc3C2)CC1.CCOC(=O)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1.ClCc1ccc(Cl)cc1.O=C(NCCc1ccncc1)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1.O=C(O)C1=Cc2ccccc2C1.O=C(O)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H28ClN5O2.C23H24ClN3O3.C21H20ClN3O3.C17H20N2O3.C10H8O2.C9H16O2.C7H6Cl2/c29-23-7-5-21(6-8-23)19-34-25-4-2-1-3-24(25)32-26(34)28(36)33-17-12-22(13-18-33)27(35)31-16-11-20-9-14-30-15-10-20;1-2-30-23(29)17-11-13-26(14-12-17)22(28)21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-18(24)10-8-16;22-16-7-5-14(6-8-16)13-25-18-4-2-1-3-17(18)23-19(25)20(26)24-11-9-15(10-12-24)21(27)28;1-2-22-17(21)12-7-9-19(10-8-12)16(20)15-11-13-5-3-4-6-14(13)18-15;11-10(12)9-5-7-3-1-2-4-8(7)6-9;1-2-11-9(10)8-6-4-3-5-7-8;8-5-6-1-3-7(9)4-2-6/h1-10,14-15,22H,11-13,16-19H2,(H,31,35);3-10,17H,2,11-15H2,1H3;1-8,15H,9-13H2,(H,27,28);3-6,12H,2,7-11H2,1H3;1-5H,6H2,(H,11,12);8H,2-7H2,1H3;1-4H,5H2
InChIKeyFXOQQYMSWYWEFF-UHFFFAOYSA-N
XLogP21.21
TPSA342.55 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002103.58
LogP ≤ 521.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid with MolForge

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Related Compounds

N-benzyl-1-[1-[(4-chlorophenyl)methyl]imidazole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;[1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[[2-(4-methylphenyl)ethylamino]methyl]piperidin-1-yl]methanone
CID 157775614
[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridin-7-yl]methanone;tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate;1-[(4-chlorophenyl)methyl]indole-2-carbaldehyde;2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carboxylic acid;ethyl 2-aminopyridine-4-carboxylate;ethyl 2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carboxylate;1H-indene-2-carbaldehyde
CID 159012801
Carbon dioxide;2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetic acid;[4-[2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetyl]piperazin-1-yl]methyl formate;2-[1-[2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetyl]piperidin-4-yl]acetic acid;ethyl 2-[1-[2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetyl]piperidin-4-yl]acetate;methane;1-propylpiperazine;hydrochloride
CID 160705204
N-benzyl-1-(1-benzylindole-2-carbonyl)-N-methylpiperidine-4-carboxamide;N-benzyl-N-methyl-1-[1-[(4-methylphenyl)methyl]indole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 161863512
N-benzyl-1-[1-[(4-chlorophenyl)methyl]imidazole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 162113931
1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;3H-indole-2-carboxylic acid
CID 162114165

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid?
The IUPAC name of 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid (CID 158172090) is 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid.
What is the SMILES notation for 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid?
The canonical SMILES for 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid is CCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(C(=O)C2=Nc3ccccc3C2)CC1.CCOC(=O)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1.ClCc1ccc(Cl)cc1.O=C(NCCc1ccncc1)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1.O=C(O)C1=Cc2ccccc2C1.O=C(O)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid?
The InChIKey is FXOQQYMSWYWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2.C23H24ClN3O3.C21H20ClN3O3.C17H20N2O3.C10H8O2.C9H16O2.C7H6Cl2/c29-23-7-5-21(6-8-23)19-34-25-4-2-1-3-24(25)32-26(34)28(36)33-17-12-22(13-18-33)27(35)31-16-11-20-9-14-30-15-10-20;1-2-30-23(29)17-11-13-26(14-12-17)22(28)21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-18(24)10-8-16;22-16-7-5-14(6-8-16)13-25-18-4-2-1-3-17(18)23-19(25)20(26)24-11-9-15(10-12-24)21(27)28;1-2-22-17(21)12-7-9-19(10-8-12)16(20)15-11-13-5-3-4-6-14(13)18-15;11-10(12)9-5-7-3-1-2-4-8(7)6-9;1-2-11-9(10)8-6-4-3-5-7-8;8-5-6-1-3-7(9)4-2-6/h1-10,14-15,22H,11-13,16-19H2,(H,31,35);3-10,17H,2,11-15H2,1H3;1-8,15H,9-13H2,(H,27,28);3-6,12H,2,7-11H2,1H3;1-5H,6H2,(H,11,12);8H,2-7H2,1H3;1-4H,5H2.
What are the key properties of 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid?
1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid has a molecular weight of 2103.58 g/mol, XLogP of 21.21, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(chloromethyl)benzene;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylic acid;1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide;ethyl 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]piperidine-4-carboxylate;ethyl cyclohexanecarboxylate;ethyl 1-(3H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indene-2-carboxylic acid is sourced from PubChem (CID 158172090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).