benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid

C100H99BCl2F12N20O8 — CID 161034533

About benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid

benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 161034533) has the molecular formula C100H99BCl2F12N20O8 and a molecular weight of 2018.72 g/mol. Its IUPAC name is benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 161034533
• Molecular Formula: C100H99BCl2F12N20O8
• Molecular Weight: 2018.72 g/mol
• Exact Mass: 2016.72
• IUPAC Name: benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid
• SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(Cl)c2ccncc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.C[C@@H]1CNCCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.O=C(Cl)c1ccccc1.OB(O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H22F3N5O.C24H26F3N5O2.C19H18F3N5.C17H22ClN5O2.C7H6BF3O2.C7H5ClO/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29;1-15-14-31(22(33)34-23(2,3)4)11-12-32(15)21-19-13-28-10-9-18(19)20(29-30-21)16-5-7-17(8-6-16)24(25,26)27;1-12-10-24-8-9-27(12)18-16-11-23-7-6-15(16)17(25-26-18)13-2-4-14(5-3-13)19(20,21)22;1-11-10-22(16(24)25-17(2,3)4)7-8-23(11)15-13-9-19-6-5-12(13)14(18)20-21-15;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-7(9)6-4-2-1-3-5-6/h2-12,15,17H,13-14,16H2,1H3;5-10,13,15H,11-12,14H2,1-4H3;2-7,11-12,24H,8-10H2,1H3;5-6,9,11H,7-8,10H2,1-4H3;1-4,12-13H;1-5H/t17-;15-;12-;11-;;/m1111../s1
• InChIKey: UABPORAPEPILDF-ADBDDURTSA-N
• XLogP: 19.30
• TPSA: 316.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.72
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid (CID 161034533) is benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid.

What is the SMILES notation for benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid?

The canonical SMILES for benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(Cl)c2ccncc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.C[C@@H]1CNCCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.O=C(Cl)c1ccccc1.OB(O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid?

The InChIKey is UABPORAPEPILDF-ADBDDURTSA-N. The full InChI is InChI=1S/C26H22F3N5O.C24H26F3N5O2.C19H18F3N5.C17H22ClN5O2.C7H6BF3O2.C7H5ClO/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29;1-15-14-31(22(33)34-23(2,3)4)11-12-32(15)21-19-13-28-10-9-18(19)20(29-30-21)16-5-7-17(8-6-16)24(25,26)27;1-12-10-24-8-9-27(12)18-16-11-23-7-6-15(16)17(25-26-18)13-2-4-14(5-3-13)19(20,21)22;1-11-10-22(16(24)25-17(2,3)4)7-8-23(11)15-13-9-19-6-5-12(13)14(18)20-21-15;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-7(9)6-4-2-1-3-5-6/h2-12,15,17H,13-14,16H2,1H3;5-10,13,15H,11-12,14H2,1-4H3;2-7,11-12,24H,8-10H2,1H3;5-6,9,11H,7-8,10H2,1-4H3;1-4,12-13H;1-5H/t17-;15-;12-;11-;;/m1111../s1.

What are the key properties of benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid?

benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 2018.72 g/mol, XLogP of 19.30, 10 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 161034533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).