N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide

C39H40F6N4O5 — CID 59293891

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 59293891) has the molecular formula C39H40F6N4O5 and a molecular weight of 758.76 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
• PubChem CID: 59293891
• Molecular Formula: C39H40F6N4O5
• Molecular Weight: 758.76 g/mol
• Exact Mass: 758.29
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
• SMILES: COc1ccc(-c2nc(C3=CC(C(F)(F)F)=CC(C(F)(F)F)C3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H40F6N4O5/c1-51-32-11-7-26(8-12-32)34-35(27-9-13-33(52-2)14-10-27)49(36(48-34)29-21-30(38(40,41)42)23-31(22-29)39(43,44)45)24-25-3-5-28(6-4-25)37(50)47-16-18-54-20-19-53-17-15-46/h3-14,21,23,31H,15-20,22,24,46H2,1-2H3,(H,47,50)
• InChIKey: KDHYBJJZCMMCRP-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.76
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 59293891) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(C3=CC(C(F)(F)F)=CC(C(F)(F)F)C3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The InChIKey is KDHYBJJZCMMCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F6N4O5/c1-51-32-11-7-26(8-12-32)34-35(27-9-13-33(52-2)14-10-27)49(36(48-34)29-21-30(38(40,41)42)23-31(22-29)39(43,44)45)24-25-3-5-28(6-4-25)37(50)47-16-18-54-20-19-53-17-15-46/h3-14,21,23,31H,15-20,22,24,46H2,1-2H3,(H,47,50).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 758.76 g/mol, XLogP of 7.46, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 59293891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).