2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride

C96H85BrClF8N11O13 — CID 160500437

About 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride

2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride (PubChem CID 160500437) has the molecular formula C96H85BrClF8N11O13 and a molecular weight of 1868.14 g/mol. Its IUPAC name is 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride
• PubChem CID: 160500437
• Molecular Formula: C96H85BrClF8N11O13
• Molecular Weight: 1868.14 g/mol
• Exact Mass: 1865.51
• IUPAC Name: 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(Nc2ccccc2)cc1.COC(=O)c1ccc2[nH]c3ccccc3c2c1.Cl.NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1.Nc1ccccc1.O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1ccc2[nH]c3ccccc3c2c1.O=C(O)c1ccc2[nH]c3ccccc3c2c1
• InChI: InChI=1S/C27H22F4N4O3.C14H15F4N3O2.C14H11NO2.C14H13NO2.C13H9NO2.C8H7BrO2.C6H7N.ClH/c28-17-6-7-21(27(29,30)31)20(14-17)26(38)35-11-9-34(10-12-35)24(36)15-32-25(37)16-5-8-23-19(13-16)18-3-1-2-4-22(18)33-23;15-9-1-2-11(14(16,17)18)10(7-9)13(23)21-5-3-20(4-6-21)12(22)8-19;1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13;1-17-14(16)11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-11-8(10)6-2-4-7(9)5-3-6;7-6-4-2-1-3-5-6;/h1-8,13-14,33H,9-12,15H2,(H,32,37);1-2,7H,3-6,8,19H2;2-8,15H,1H3;2-10,15H,1H3;1-7,14H,(H,15,16);2-5H,1H3;1-5H,7H2;1H
• InChIKey: KLRJGOJWIDMQRM-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 337.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.14
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride?

The IUPAC name of 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride (CID 160500437) is 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride.

What is the SMILES notation for 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride?

The canonical SMILES for 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride is COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(Nc2ccccc2)cc1.COC(=O)c1ccc2[nH]c3ccccc3c2c1.Cl.NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1.Nc1ccccc1.O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1ccc2[nH]c3ccccc3c2c1.O=C(O)c1ccc2[nH]c3ccccc3c2c1.

What is the InChIKey of 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride?

The InChIKey is KLRJGOJWIDMQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O3.C14H15F4N3O2.C14H11NO2.C14H13NO2.C13H9NO2.C8H7BrO2.C6H7N.ClH/c28-17-6-7-21(27(29,30)31)20(14-17)26(38)35-11-9-34(10-12-35)24(36)15-32-25(37)16-5-8-23-19(13-16)18-3-1-2-4-22(18)33-23;15-9-1-2-11(14(16,17)18)10(7-9)13(23)21-5-3-20(4-6-21)12(22)8-19;1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13;1-17-14(16)11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-11-8(10)6-2-4-7(9)5-3-6;7-6-4-2-1-3-5-6;/h1-8,13-14,33H,9-12,15H2,(H,32,37);1-2,7H,3-6,8,19H2;2-8,15H,1H3;2-10,15H,1H3;1-7,14H,(H,15,16);2-5H,1H3;1-5H,7H2;1H.

What are the key properties of 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride?

2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride has a molecular weight of 1868.14 g/mol, XLogP of 18.55, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 160500437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).