N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate

C129H118Cl5F4N19O19 — CID 161444861

About N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate

N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate (PubChem CID 161444861) has the molecular formula C129H118Cl5F4N19O19 and a molecular weight of 2491.73 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate
• PubChem CID: 161444861
• Molecular Formula: C129H118Cl5F4N19O19
• Molecular Weight: 2491.73 g/mol
• Exact Mass: 2487.72
• IUPAC Name: N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1.COC(=O)c1ccc(CC(=O)Nc2cc(F)c(Cl)cc2N)cc1.COC(=O)c1ccc(CC(=O)O)cc1.COC(=O)c1ccc(Cc2nc3cc(Cl)c(F)cc3[nH]2)cc1.Nc1cc(F)c(Cl)cc1N.Nc1ccccc1NC(=O)c1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1.Nc1ccccc1NC(=O)c1ccc(Cc2nc3cc(Cl)c(F)cc3[nH]2)cc1.O=C(O)c1ccc(CCl)cc1.[C-]#[N+]Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H25N5O2.C21H16ClFN4O.C19H21N3O3.C16H14ClFN2O3.C16H12ClFN2O2.C10H10O4.C9H7NO2.C8H7ClO2.C6H6ClFN2/c25-20-5-1-2-6-21(20)27-24(31)19-10-8-18(9-11-19)17-23(30)29-15-13-28(14-16-29)22-7-3-4-12-26-22;22-14-10-18-19(11-15(14)23)26-20(25-18)9-12-5-7-13(8-6-12)21(28)27-17-4-2-1-3-16(17)24;1-25-19(24)16-7-5-15(6-8-16)14-18(23)22-12-10-21(11-13-22)17-4-2-3-9-20-17;1-23-16(22)10-4-2-9(3-5-10)6-15(21)20-14-8-12(18)11(17)7-13(14)19;1-22-16(21)10-4-2-9(3-5-10)6-15-19-13-7-11(17)12(18)8-14(13)20-15;1-14-10(13)8-4-2-7(3-5-8)6-9(11)12;1-10-6-7-2-4-8(5-3-7)9(11)12;9-5-6-1-3-7(4-2-6)8(10)11;7-3-1-5(9)6(10)2-4(3)8/h1-12H,13-17,25H2,(H,27,31);1-8,10-11H,9,24H2,(H,25,26)(H,27,28);2-9H,10-14H2,1H3;2-5,7-8H,6,19H2,1H3,(H,20,21);2-5,7-8H,6H2,1H3,(H,19,20);2-5H,6H2,1H3,(H,11,12);2-5H,6H2,(H,11,12);1-4H,5H2,(H,10,11);1-2H,9-10H2
• InChIKey: VZTKFCVPHMFBFP-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 569.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2491.73
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate?

The IUPAC name of N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate (CID 161444861) is N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate.

What is the SMILES notation for N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate?

The canonical SMILES for N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate is COC(=O)c1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1.COC(=O)c1ccc(CC(=O)Nc2cc(F)c(Cl)cc2N)cc1.COC(=O)c1ccc(CC(=O)O)cc1.COC(=O)c1ccc(Cc2nc3cc(Cl)c(F)cc3[nH]2)cc1.Nc1cc(F)c(Cl)cc1N.Nc1ccccc1NC(=O)c1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1.Nc1ccccc1NC(=O)c1ccc(Cc2nc3cc(Cl)c(F)cc3[nH]2)cc1.O=C(O)c1ccc(CCl)cc1.[C-]#[N+]Cc1ccc(C(=O)O)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate?

The InChIKey is VZTKFCVPHMFBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2.C21H16ClFN4O.C19H21N3O3.C16H14ClFN2O3.C16H12ClFN2O2.C10H10O4.C9H7NO2.C8H7ClO2.C6H6ClFN2/c25-20-5-1-2-6-21(20)27-24(31)19-10-8-18(9-11-19)17-23(30)29-15-13-28(14-16-29)22-7-3-4-12-26-22;22-14-10-18-19(11-15(14)23)26-20(25-18)9-12-5-7-13(8-6-12)21(28)27-17-4-2-1-3-16(17)24;1-25-19(24)16-7-5-15(6-8-16)14-18(23)22-12-10-21(11-13-22)17-4-2-3-9-20-17;1-23-16(22)10-4-2-9(3-5-10)6-15(21)20-14-8-12(18)11(17)7-13(14)19;1-22-16(21)10-4-2-9(3-5-10)6-15-19-13-7-11(17)12(18)8-14(13)20-15;1-14-10(13)8-4-2-7(3-5-8)6-9(11)12;1-10-6-7-2-4-8(5-3-7)9(11)12;9-5-6-1-3-7(4-2-6)8(10)11;7-3-1-5(9)6(10)2-4(3)8/h1-12H,13-17,25H2,(H,27,31);1-8,10-11H,9,24H2,(H,25,26)(H,27,28);2-9H,10-14H2,1H3;2-5,7-8H,6,19H2,1H3,(H,20,21);2-5,7-8H,6H2,1H3,(H,19,20);2-5H,6H2,1H3,(H,11,12);2-5H,6H2,(H,11,12);1-4H,5H2,(H,10,11);1-2H,9-10H2.

What are the key properties of N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate?

N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate has a molecular weight of 2491.73 g/mol, XLogP of 22.78, 27 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzamide;N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;4-chloro-5-fluorobenzene-1,2-diamine;4-(chloromethyl)benzoic acid;4-(isocyanomethyl)benzoic acid;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-(2-amino-4-chloro-5-fluoroanilino)-2-oxoethyl]benzoate;methyl 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]benzoate;methyl 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzoate is sourced from PubChem (CID 161444861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).