4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine

C30H32F3N3O5 — CID 19353967

IUPAC4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine
SMILESCOc1cc(-c2nc3ccc(OCCN4CCOCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C30H32F3N3O5/c1-37-26-16-21(17-27(38-2)28(26)39-3)29-34-24-9-8-22(41-15-12-35-10-13-40-14-11-35)18-25(24)36(29)19-20-6-4-5-7-23(20)30(31,32)33/h4-9,16-18H,10-15,19H2,1-3H3
InChIKeyUFMJVSUZPDYFNF-UHFFFAOYSA-N
MW571.60 g/mol
LogP5.51
Rot. Bonds10

About 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine

4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine (PubChem CID 19353967) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine
PubChem CID19353967
Molecular FormulaC30H32F3N3O5
Molecular Weight571.60 g/mol
Exact Mass571.23
IUPAC Name4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine
SMILESCOc1cc(-c2nc3ccc(OCCN4CCOCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C30H32F3N3O5/c1-37-26-16-21(17-27(38-2)28(26)39-3)29-34-24-9-8-22(41-15-12-35-10-13-40-14-11-35)18-25(24)36(29)19-20-6-4-5-7-23(20)30(31,32)33/h4-9,16-18H,10-15,19H2,1-3H3
InChIKeyUFMJVSUZPDYFNF-UHFFFAOYSA-N
XLogP5.51
TPSA67.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine?
The IUPAC name of 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine (CID 19353967) is 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine.
What is the SMILES notation for 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine?
The canonical SMILES for 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine is COc1cc(-c2nc3ccc(OCCN4CCOCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine?
The InChIKey is UFMJVSUZPDYFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c1-37-26-16-21(17-27(38-2)28(26)39-3)29-34-24-9-8-22(41-15-12-35-10-13-40-14-11-35)18-25(24)36(29)19-20-6-4-5-7-23(20)30(31,32)33/h4-9,16-18H,10-15,19H2,1-3H3.
What are the key properties of 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine?
4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine has a molecular weight of 571.60 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]morpholine is sourced from PubChem (CID 19353967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).