methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C39H47F3N8O4 — CID 123444804

About methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123444804) has the molecular formula C39H47F3N8O4 and a molecular weight of 748.85 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123444804
• Molecular Formula: C39H47F3N8O4
• Molecular Weight: 748.85 g/mol
• Exact Mass: 748.37
• IUPAC Name: methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: C=NC(=CC=C(C)C(=O)Nc1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)c(C(F)(F)F)c1)N1CCNCC1C
• InChI: InChI=1S/C39H47F3N8O4/c1-23(2)34(48-38(53)54-6)37(52)50-18-7-8-32(50)35-45-22-31(47-35)27-12-10-26(11-13-27)29-15-14-28(20-30(29)39(40,41)42)46-36(51)24(3)9-16-33(43-5)49-19-17-44-21-25(49)4/h9-16,20,22-23,25,32,34,44H,5,7-8,17-19,21H2,1-4,6H3,(H,45,47)(H,46,51)(H,48,53)
• InChIKey: LEIGSRVPHPQTOF-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 144.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.85
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123444804) is methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C=NC(=CC=C(C)C(=O)Nc1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)c(C(F)(F)F)c1)N1CCNCC1C.

What is the InChIKey of methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is LEIGSRVPHPQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3N8O4/c1-23(2)34(48-38(53)54-6)37(52)50-18-7-8-32(50)35-45-22-31(47-35)27-12-10-26(11-13-27)29-15-14-28(20-30(29)39(40,41)42)46-36(51)24(3)9-16-33(43-5)49-19-17-44-21-25(49)4/h9-16,20,22-23,25,32,34,44H,5,7-8,17-19,21H2,1-4,6H3,(H,45,47)(H,46,51)(H,48,53).

What are the key properties of methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 748.85 g/mol, XLogP of 6.53, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[5-[4-[4-[[2-methyl-5-(methylideneamino)-5-(2-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123444804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).