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

C40H40F6N4O5 — CID 91667533

IUPACN-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)NCCOCCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H40F6N4O5/c1-52-33-12-8-27(9-13-33)35-36(28-10-14-34(53-2)15-11-28)50(37(49-35)30-22-31(39(41,42)43)24-32(23-30)40(44,45)46)25-26-4-6-29(7-5-26)38(51)48-17-21-55-19-3-18-54-20-16-47/h4-15,22-24H,3,16-21,25,47H2,1-2H3,(H,48,51)
InChIKeyZCAVVPQMDLKPCS-UHFFFAOYSA-N
MW770.77 g/mol
LogP8.10
Rot. Bonds17

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

N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 91667533) has the molecular formula C40H40F6N4O5 and a molecular weight of 770.77 g/mol. Its IUPAC name is N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
PubChem CID91667533
Molecular FormulaC40H40F6N4O5
Molecular Weight770.77 g/mol
Exact Mass770.29
IUPAC NameN-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)NCCOCCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H40F6N4O5/c1-52-33-12-8-27(9-13-33)35-36(28-10-14-34(53-2)15-11-28)50(37(49-35)30-22-31(39(41,42)43)24-32(23-30)40(44,45)46)25-26-4-6-29(7-5-26)38(51)48-17-21-55-19-3-18-54-20-16-47/h4-15,22-24H,3,16-21,25,47H2,1-2H3,(H,48,51)
InChIKeyZCAVVPQMDLKPCS-UHFFFAOYSA-N
XLogP8.10
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 58.10
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-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 91667533) is N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)NCCOCCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is ZCAVVPQMDLKPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F6N4O5/c1-52-33-12-8-27(9-13-33)35-36(28-10-14-34(53-2)15-11-28)50(37(49-35)30-22-31(39(41,42)43)24-32(23-30)40(44,45)46)25-26-4-6-29(7-5-26)38(51)48-17-21-55-19-3-18-54-20-16-47/h4-15,22-24H,3,16-21,25,47H2,1-2H3,(H,48,51).
What are the key properties of N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 770.77 g/mol, XLogP of 8.10, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-aminoethoxy)propoxy]ethyl]-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 91667533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).