3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C37H38F3N7O — CID 167054483

About 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 167054483) has the molecular formula C37H38F3N7O and a molecular weight of 653.75 g/mol. Its IUPAC name is 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 167054483
• Molecular Formula: C37H38F3N7O
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.31
• IUPAC Name: 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: C=C(Nc1ccccc1N)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)n1/C=C\C
• InChI: InChI=1S/C37H38F3N7O/c1-5-16-47-31(23-42-35(47)26(3)43-34-9-7-6-8-33(34)41)15-13-27-21-28(11-10-25(27)2)36(48)44-30-14-12-29(32(22-30)37(38,39)40)24-46-19-17-45(4)18-20-46/h5-12,14,16,21-23,43H,3,17-20,24,41H2,1-2,4H3,(H,44,48)/b16-5-
• InChIKey: LDEMULGJCFDYGX-BNCCVWRVSA-N
• XLogP: 6.77
• TPSA: 91.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 167054483) is 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is C=C(Nc1ccccc1N)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)n1/C=C\C.

What is the InChIKey of 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is LDEMULGJCFDYGX-BNCCVWRVSA-N. The full InChI is InChI=1S/C37H38F3N7O/c1-5-16-47-31(23-42-35(47)26(3)43-34-9-7-6-8-33(34)41)15-13-27-21-28(11-10-25(27)2)36(48)44-30-14-12-29(32(22-30)37(38,39)40)24-46-19-17-45(4)18-20-46/h5-12,14,16,21-23,43H,3,17-20,24,41H2,1-2,4H3,(H,44,48)/b16-5-.

What are the key properties of 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 653.75 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[1-(2-aminoanilino)ethenyl]-3-[(Z)-prop-1-enyl]imidazol-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167054483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).