(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide

C27H30F3N3O3 — CID 70819882

About (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide (PubChem CID 70819882) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide
• PubChem CID: 70819882
• Molecular Formula: C27H30F3N3O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide
• SMILES: CCCN(C(=O)/C(C)=C/c1ccc(-n2cnc(C)c2)c(OC)c1)C(COC)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C27H30F3N3O3/c1-6-9-33(24(15-35-4)20-12-21(28)26(30)22(29)13-20)27(34)17(2)10-19-7-8-23(25(11-19)36-5)32-14-18(3)31-16-32/h7-8,10-14,16,24H,6,9,15H2,1-5H3/b17-10+
• InChIKey: BIBIIDAWNABMDH-LICLKQGHSA-N
• XLogP: 5.64
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide?

The IUPAC name of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide (CID 70819882) is (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide.

What is the SMILES notation for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide?

The canonical SMILES for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide is CCCN(C(=O)/C(C)=C/c1ccc(-n2cnc(C)c2)c(OC)c1)C(COC)c1cc(F)c(F)c(F)c1.

What is the InChIKey of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide?

The InChIKey is BIBIIDAWNABMDH-LICLKQGHSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-6-9-33(24(15-35-4)20-12-21(28)26(30)22(29)13-20)27(34)17(2)10-19-7-8-23(25(11-19)36-5)32-14-18(3)31-16-32/h7-8,10-14,16,24H,6,9,15H2,1-5H3/b17-10+.

What are the key properties of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide?

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide has a molecular weight of 501.55 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide is sourced from PubChem (CID 70819882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).