N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate)

C129H102Cl4F12N18O13S — CID 158771968

About N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate)

N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate) (PubChem CID 158771968) has the molecular formula C129H102Cl4F12N18O13S and a molecular weight of 2514.20 g/mol. Its IUPAC name is N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate).

Molecular Properties

• Compound Name: N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate)
• PubChem CID: 158771968
• Molecular Formula: C129H102Cl4F12N18O13S
• Molecular Weight: 2514.20 g/mol
• Exact Mass: 2510.62
• IUPAC Name: N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate)
• SMILES: C=CS(=O)(=O)Cc1ccc(NC(=O)c2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/2C35H25Cl2F3N4O4.C31H29F3N6O2.C28H23F3N4O3S/c2*1-20-7-8-22(14-24(20)16-31-42-13-11-30(44-31)23-4-3-12-41-18-23)33(46)43-25-10-9-21(27(17-25)35(38,39)40)15-26(45)19-48-34(47)32-28(36)5-2-6-29(32)37;1-20-8-9-21(16-23(20)17-28-36-14-12-26(38-28)22-6-4-13-35-19-22)30(42)37-24-10-11-27(25(18-24)31(32,33)34)39-29(41)7-5-15-40(2)3;1-3-39(37,38)17-21-8-9-23(15-24(21)28(29,30)31)34-27(36)19-7-6-18(2)22(13-19)14-26-33-12-10-25(35-26)20-5-4-11-32-16-20/h2*2-14,17-18H,15-16,19H2,1H3,(H,43,46);4-14,16,18-19H,15,17H2,1-3H3,(H,37,42)(H,39,41);3-13,15-16H,1,14,17H2,2H3,(H,34,36)/b;;7-5+
• InChIKey: IPZGMBMITLQNMF-IXMSGWGYSA-N
• XLogP: 27.50
• TPSA: 424.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.20
LogP ≤ 5	27.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate)?

The IUPAC name of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate) (CID 158771968) is N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate).

What is the SMILES notation for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate)?

The canonical SMILES for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate) is C=CS(=O)(=O)Cc1ccc(NC(=O)c2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate)?

The InChIKey is IPZGMBMITLQNMF-IXMSGWGYSA-N. The full InChI is InChI=1S/2C35H25Cl2F3N4O4.C31H29F3N6O2.C28H23F3N4O3S/c2*1-20-7-8-22(14-24(20)16-31-42-13-11-30(44-31)23-4-3-12-41-18-23)33(46)43-25-10-9-21(27(17-25)35(38,39)40)15-26(45)19-48-34(47)32-28(36)5-2-6-29(32)37;1-20-8-9-21(16-23(20)17-28-36-14-12-26(38-28)22-6-4-13-35-19-22)30(42)37-24-10-11-27(25(18-24)31(32,33)34)39-29(41)7-5-15-40(2)3;1-3-39(37,38)17-21-8-9-23(15-24(21)28(29,30)31)34-27(36)19-7-6-18(2)22(13-19)14-26-33-12-10-25(35-26)20-5-4-11-32-16-20/h2*2-14,17-18H,15-16,19H2,1H3,(H,43,46);4-14,16,18-19H,15,17H2,1-3H3,(H,37,42)(H,39,41);3-13,15-16H,1,14,17H2,2H3,(H,34,36)/b;;7-5+;.

What are the key properties of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate)?

N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate) has a molecular weight of 2514.20 g/mol, XLogP of 27.50, 37 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-(ethenylsulfonylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;bis([3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate) is sourced from PubChem (CID 158771968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).