N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride

C119H86Br4Cl9F12N15O16S — CID 162104734

About N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride

N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride (PubChem CID 162104734) has the molecular formula C119H86Br4Cl9F12N15O16S and a molecular weight of 2880.82 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride.

Molecular Properties

• Compound Name: N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride
• PubChem CID: 162104734
• Molecular Formula: C119H86Br4Cl9F12N15O16S
• Molecular Weight: 2880.82 g/mol
• Exact Mass: 2870.98
• IUPAC Name: N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride
• SMILES: CC(C)(C)c1ccc(Nc2ccc(C#N)cc2)c(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)c1.N#Cc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)cc1.NCc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2cc(Cl)c(Cl)cc2C=O)cc1O.O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Nc1ccc(CNCc2ccccc2)cc1.[Cl-].[NH3+]Cc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)cc1
• InChI: InChI=1S/C29H22Cl2F3N3O3.C25H21Cl2N3O3.C22H12Cl2F3N3O3.C22H16Cl2F3N3O3.C21H14Br4F3N3O4S.ClH/c30-23-13-21(22(28(39)40)14-24(23)31)27(38)37-26-12-19(29(32,33)34)8-11-25(26)36-20-9-6-18(7-10-20)16-35-15-17-4-2-1-3-5-17;1-25(2,3)15-6-9-21(29-16-7-4-14(13-28)5-8-16)22(10-15)30-23(31)17-11-19(26)20(27)12-18(17)24(32)33;23-16-8-14(15(21(32)33)9-17(16)24)20(31)30-19-7-12(22(25,26)27)3-6-18(19)29-13-4-1-11(10-28)2-5-13;23-16-5-12(10-31)15(8-17(16)24)21(33)30-19-6-13(22(25,26)27)2-4-18(19)29-14-3-1-11(9-28)20(32)7-14;22-15-14(19(36(33,34)35)18(25)17(24)16(15)23)20(32)31-13-7-10(21(26,27)28)3-6-12(13)30-11-4-1-9(8-29)2-5-11;/h1-14,35-36H,15-16H2,(H,37,38)(H,39,40);4-12,29H,1-3H3,(H,30,31)(H,32,33);1-9,29H,(H,30,31)(H,32,33);1-8,10,29,32H,9,28H2,(H,30,33);1-7,30H,8,29H2,(H,31,32)(H,33,34,35);1H
• InChIKey: IXTBAJCDYQKAGV-UHFFFAOYSA-N
• XLogP: 31.16
• TPSA: 522.49 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2880.82
LogP ≤ 5	31.16
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride?

The IUPAC name of N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride (CID 162104734) is N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride.

What is the SMILES notation for N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride?

The canonical SMILES for N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride is CC(C)(C)c1ccc(Nc2ccc(C#N)cc2)c(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)c1.N#Cc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)cc1.NCc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2cc(Cl)c(Cl)cc2C=O)cc1O.O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Nc1ccc(CNCc2ccccc2)cc1.[Cl-].[NH3+]Cc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)cc1.

What is the InChIKey of N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride?

The InChIKey is IXTBAJCDYQKAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3N3O3.C25H21Cl2N3O3.C22H12Cl2F3N3O3.C22H16Cl2F3N3O3.C21H14Br4F3N3O4S.ClH/c30-23-13-21(22(28(39)40)14-24(23)31)27(38)37-26-12-19(29(32,33)34)8-11-25(26)36-20-9-6-18(7-10-20)16-35-15-17-4-2-1-3-5-17;1-25(2,3)15-6-9-21(29-16-7-4-14(13-28)5-8-16)22(10-15)30-23(31)17-11-19(26)20(27)12-18(17)24(32)33;23-16-8-14(15(21(32)33)9-17(16)24)20(31)30-19-7-12(22(25,26)27)3-6-18(19)29-13-4-1-11(10-28)2-5-13;23-16-5-12(10-31)15(8-17(16)24)21(33)30-19-6-13(22(25,26)27)2-4-18(19)29-14-3-1-11(9-28)20(32)7-14;22-15-14(19(36(33,34)35)18(25)17(24)16(15)23)20(32)31-13-7-10(21(26,27)28)3-6-12(13)30-11-4-1-9(8-29)2-5-11;/h1-14,35-36H,15-16H2,(H,37,38)(H,39,40);4-12,29H,1-3H3,(H,30,31)(H,32,33);1-9,29H,(H,30,31)(H,32,33);1-8,10,29,32H,9,28H2,(H,30,33);1-7,30H,8,29H2,(H,31,32)(H,33,34,35);1H.

What are the key properties of N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride?

N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride has a molecular weight of 2880.82 g/mol, XLogP of 31.16, 31 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(aminomethyl)-3-hydroxyanilino]-5-(trifluoromethyl)phenyl]-4,5-dichloro-2-formylbenzamide;2-[[2-[4-[(benzylamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;2-[[5-tert-butyl-2-(4-cyanoanilino)phenyl]carbamoyl]-4,5-dichlorobenzoic acid;4,5-dichloro-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid;[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium;chloride is sourced from PubChem (CID 162104734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).