3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid

C29H33F3N4O5 — CID 66960801

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 66960801) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66960801
• Molecular Formula: C29H33F3N4O5
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.24
• IUPAC Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C=CC(=O)N(C)C(CN2CCOCC2)c2ccccc2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H32N4O3.C2HF3O2/c1-21-18-31(20-28-21)24-11-9-22(17-26(24)33-3)10-12-27(32)29(2)25(23-7-5-4-6-8-23)19-30-13-15-34-16-14-30;3-2(4,5)1(6)7/h4-12,17-18,20,25H,13-16,19H2,1-3H3;(H,6,7)
• InChIKey: ISDVXHCSMWJJEM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid (CID 66960801) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid is COc1cc(C=CC(=O)N(C)C(CN2CCOCC2)c2ccccc2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is ISDVXHCSMWJJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3.C2HF3O2/c1-21-18-31(20-28-21)24-11-9-22(17-26(24)33-3)10-12-27(32)29(2)25(23-7-5-4-6-8-23)19-30-13-15-34-16-14-30;3-2(4,5)1(6)7/h4-12,17-18,20,25H,13-16,19H2,1-3H3;(H,6,7).

What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid?

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.60 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66960801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).