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

C39H34F6N8O3 — CID 122436565

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
SMILESNCCOCCOCCNC(=O)c1ccc(Cn2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(-c3ccc4nc[nH]c4c3)c2-c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C39H34F6N8O3/c40-38(41,42)28-15-27(16-29(19-28)39(43,44)45)36-52-34(25-5-7-30-32(17-25)50-21-48-30)35(26-6-8-31-33(18-26)51-22-49-31)53(36)20-23-1-3-24(4-2-23)37(54)47-10-12-56-14-13-55-11-9-46/h1-8,15-19,21-22H,9-14,20,46H2,(H,47,54)(H,48,50)(H,49,51)
InChIKeyMEWCMWQJQOKNBS-UHFFFAOYSA-N
MW776.74 g/mol
LogP7.44
Rot. Bonds14

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (PubChem CID 122436565) has the molecular formula C39H34F6N8O3 and a molecular weight of 776.74 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
PubChem CID122436565
Molecular FormulaC39H34F6N8O3
Molecular Weight776.74 g/mol
Exact Mass776.27
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
SMILESNCCOCCOCCNC(=O)c1ccc(Cn2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(-c3ccc4nc[nH]c4c3)c2-c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C39H34F6N8O3/c40-38(41,42)28-15-27(16-29(19-28)39(43,44)45)36-52-34(25-5-7-30-32(17-25)50-21-48-30)35(26-6-8-31-33(18-26)51-22-49-31)53(36)20-23-1-3-24(4-2-23)37(54)47-10-12-56-14-13-55-11-9-46/h1-8,15-19,21-22H,9-14,20,46H2,(H,47,54)(H,48,50)(H,49,51)
InChIKeyMEWCMWQJQOKNBS-UHFFFAOYSA-N
XLogP7.44
TPSA148.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.74
LogP ≤ 57.44
H-Bond Donors ≤ 54
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-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (CID 122436565) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is NCCOCCOCCNC(=O)c1ccc(Cn2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(-c3ccc4nc[nH]c4c3)c2-c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
The InChIKey is MEWCMWQJQOKNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F6N8O3/c40-38(41,42)28-15-27(16-29(19-28)39(43,44)45)36-52-34(25-5-7-30-32(17-25)50-21-48-30)35(26-6-8-31-33(18-26)51-22-49-31)53(36)20-23-1-3-24(4-2-23)37(54)47-10-12-56-14-13-55-11-9-46/h1-8,15-19,21-22H,9-14,20,46H2,(H,47,54)(H,48,50)(H,49,51).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide has a molecular weight of 776.74 g/mol, XLogP of 7.44, 14 rotatable bonds, 4 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-[[4,5-bis(3H-benzimidazol-5-yl)-2-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).