N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

C121H95Cl4F9N16O11S2 — CID 157486724

About N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (PubChem CID 157486724) has the molecular formula C121H95Cl4F9N16O11S2 and a molecular weight of 2326.12 g/mol. Its IUPAC name is N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
• PubChem CID: 157486724
• Molecular Formula: C121H95Cl4F9N16O11S2
• Molecular Weight: 2326.12 g/mol
• Exact Mass: 2322.54
• IUPAC Name: N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
• SMILES: Cc1ccc(C(=O)C(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CCSS3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)C(C)Cl)cc2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C36H24Cl2F3N3O5.C29H26ClN3O2.C29H24F3N5O2S2.C27H21ClF3N5O2/c1-20-7-8-22(14-25(20)17-31-43-13-11-30(44-31)24-4-3-12-42-18-24)33(46)34(47)23-10-9-21(27(16-23)36(39,40)41)15-26(45)19-49-35(48)32-28(37)5-2-6-29(32)38;1-19-5-6-22(16-28(35)23-9-7-21(8-10-23)15-27(34)20(2)30)14-25(19)17-29-32-13-11-26(33-29)24-4-3-12-31-18-24;1-17-4-5-18(13-20(17)14-26-34-11-8-23(36-26)19-3-2-10-33-16-19)27(38)35-21-6-7-24(22(15-21)29(30,31)32)37-28(39)25-9-12-40-41-25;1-16-4-5-17(11-19(16)12-24-33-10-8-22(35-24)18-3-2-9-32-15-18)26(38)34-20-6-7-23(36-25(37)14-28)21(13-20)27(29,30)31/h2-14,16,18H,15,17,19H2,1H3;3-14,18,20H,15-17H2,1-2H3;2-8,10-11,13,15-16,25H,9,12,14H2,1H3,(H,35,38)(H,37,39);2-11,13,15H,12,14H2,1H3,(H,34,38)(H,36,37)
• InChIKey: BWULULUDTWJJMQ-UHFFFAOYSA-N
• XLogP: 26.09
• TPSA: 382.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2326.12
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The IUPAC name of N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (CID 157486724) is N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.

What is the SMILES notation for N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The canonical SMILES for N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is Cc1ccc(C(=O)C(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CCSS3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)C(C)Cl)cc2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The InChIKey is BWULULUDTWJJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2F3N3O5.C29H26ClN3O2.C29H24F3N5O2S2.C27H21ClF3N5O2/c1-20-7-8-22(14-25(20)17-31-43-13-11-30(44-31)24-4-3-12-42-18-24)33(46)34(47)23-10-9-21(27(16-23)36(39,40)41)15-26(45)19-49-35(48)32-28(37)5-2-6-29(32)38;1-19-5-6-22(16-28(35)23-9-7-21(8-10-23)15-27(34)20(2)30)14-25(19)17-29-32-13-11-26(33-29)24-4-3-12-31-18-24;1-17-4-5-18(13-20(17)14-26-34-11-8-23(36-26)19-3-2-10-33-16-19)27(38)35-21-6-7-24(22(15-21)29(30,31)32)37-28(39)25-9-12-40-41-25;1-16-4-5-17(11-19(16)12-24-33-10-8-22(35-24)18-3-2-9-32-15-18)26(38)34-20-6-7-23(36-25(37)14-28)21(13-20)27(29,30)31/h2-14,16,18H,15,17,19H2,1H3;3-14,18,20H,15-17H2,1-2H3;2-8,10-11,13,15-16,25H,9,12,14H2,1H3,(H,35,38)(H,37,39);2-11,13,15H,12,14H2,1H3,(H,34,38)(H,36,37).

What are the key properties of N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate has a molecular weight of 2326.12 g/mol, XLogP of 26.09, 34 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;3-chloro-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]butan-2-one;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide;[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 157486724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).