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

C39H38F6N4O5 — CID 122436570

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1cccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1
InChIInChI=1S/C39H38F6N4O5/c1-51-32-7-3-5-27(21-32)34-35(28-6-4-8-33(22-28)52-2)49(36(48-34)29-19-30(38(40,41)42)23-31(20-29)39(43,44)45)24-25-9-11-26(12-10-25)37(50)47-14-16-54-18-17-53-15-13-46/h3-12,19-23H,13-18,24,46H2,1-2H3,(H,47,50)
InChIKeyOPIHGNSZZNRNDJ-UHFFFAOYSA-N
MW756.74 g/mol
LogP7.71
Rot. Bonds16

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436570) has the molecular formula C39H38F6N4O5 and a molecular weight of 756.74 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide
PubChem CID122436570
Molecular FormulaC39H38F6N4O5
Molecular Weight756.74 g/mol
Exact Mass756.27
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1cccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1
InChIInChI=1S/C39H38F6N4O5/c1-51-32-7-3-5-27(21-32)34-35(28-6-4-8-33(22-28)52-2)49(36(48-34)29-19-30(38(40,41)42)23-31(20-29)39(43,44)45)24-25-9-11-26(12-10-25)37(50)47-14-16-54-18-17-53-15-13-46/h3-12,19-23H,13-18,24,46H2,1-2H3,(H,47,50)
InChIKeyOPIHGNSZZNRNDJ-UHFFFAOYSA-N
XLogP7.71
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.74
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 122436570) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-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)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1cccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is OPIHGNSZZNRNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F6N4O5/c1-51-32-7-3-5-27(21-32)34-35(28-6-4-8-33(22-28)52-2)49(36(48-34)29-19-30(38(40,41)42)23-31(20-29)39(43,44)45)24-25-9-11-26(12-10-25)37(50)47-14-16-54-18-17-53-15-13-46/h3-12,19-23H,13-18,24,46H2,1-2H3,(H,47,50).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 756.74 g/mol, XLogP of 7.71, 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)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).