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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide

C119H96F12N20O10S2 — CID 159232759

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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide

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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide (PubChem CID 159232759) has the molecular formula C119H96F12N20O10S2 and a molecular weight of 2258.32 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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide.

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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide
• PubChem CID: 159232759
• Molecular Formula: C119H96F12N20O10S2
• Molecular Weight: 2258.32 g/mol
• Exact Mass: 2256.69
• 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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide
• SMILES: C=CS(=O)(=O)Cc1ccc(NC(=O)c2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc(-n3sc4ccccc4c3=O)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.Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CO3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C32H22F3N5O2S.C31H29F3N6O2.C28H22F3N5O3.C28H23F3N4O3S/c1-19-8-9-20(15-22(19)16-29-37-14-12-26(39-29)21-5-4-13-36-18-21)30(41)38-23-10-11-27(25(17-23)32(33,34)35)40-31(42)24-6-2-3-7-28(24)43-40;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;1-16-4-5-17(11-19(16)12-25-33-10-8-22(35-25)18-3-2-9-32-14-18)26(37)34-20-6-7-23(21(13-20)28(29,30)31)36-27(38)24-15-39-24;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/h2-15,17-18H,16H2,1H3,(H,38,41);4-14,16,18-19H,15,17H2,1-3H3,(H,37,42)(H,39,41);2-11,13-14,24H,12,15H2,1H3,(H,34,37)(H,36,38);3-13,15-16H,1,14,17H2,2H3,(H,34,36)/b;7-5+
• InChIKey: KTCMTPNZEUVGGO-XITNYKJJSA-N
• XLogP: 23.65
• TPSA: 401.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.32
LogP ≤ 5	23.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide?

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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide (CID 159232759) 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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide.

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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide?

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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide is C=CS(=O)(=O)Cc1ccc(NC(=O)c2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc(-n3sc4ccccc4c3=O)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.Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CO3)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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide?

The InChIKey is KTCMTPNZEUVGGO-XITNYKJJSA-N. The full InChI is InChI=1S/C32H22F3N5O2S.C31H29F3N6O2.C28H22F3N5O3.C28H23F3N4O3S/c1-19-8-9-20(15-22(19)16-29-37-14-12-26(39-29)21-5-4-13-36-18-21)30(41)38-23-10-11-27(25(17-23)32(33,34)35)40-31(42)24-6-2-3-7-28(24)43-40;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;1-16-4-5-17(11-19(16)12-25-33-10-8-22(35-25)18-3-2-9-32-14-18)26(37)34-20-6-7-23(21(13-20)28(29,30)31)36-27(38)24-15-39-24;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/h2-15,17-18H,16H2,1H3,(H,38,41);4-14,16,18-19H,15,17H2,1-3H3,(H,37,42)(H,39,41);2-11,13-14,24H,12,15H2,1H3,(H,34,37)(H,36,38);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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide?

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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide has a molecular weight of 2258.32 g/mol, XLogP of 23.65, 30 rotatable bonds, 6 hydrogen bond donors, and 25 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;4-methyl-N-[4-(3-oxo-1,2-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]oxirane-2-carboxamide is sourced from PubChem (CID 159232759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).