4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

C28H29F3N4O3 — CID 51355977

IUPAC4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESCC(Oc1cc(-n2cnc3cc(OCCCN(C)C)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H29F3N4O3/c1-18(21-7-4-5-8-23(21)28(29,30)31)38-26-15-19(9-11-22(26)27(32)36)35-17-33-24-16-20(10-12-25(24)35)37-14-6-13-34(2)3/h4-5,7-12,15-18H,6,13-14H2,1-3H3,(H2,32,36)
InChIKeyOEVZUXKNDLGAKU-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.61
Rot. Bonds10

About 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (PubChem CID 51355977) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.

Molecular Properties

Compound Name4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
PubChem CID51355977
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESCC(Oc1cc(-n2cnc3cc(OCCCN(C)C)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H29F3N4O3/c1-18(21-7-4-5-8-23(21)28(29,30)31)38-26-15-19(9-11-22(26)27(32)36)35-17-33-24-16-20(10-12-25(24)35)37-14-6-13-34(2)3/h4-5,7-12,15-18H,6,13-14H2,1-3H3,(H2,32,36)
InChIKeyOEVZUXKNDLGAKU-UHFFFAOYSA-N
XLogP5.61
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The IUPAC name of 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (CID 51355977) is 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.
What is the SMILES notation for 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The canonical SMILES for 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is CC(Oc1cc(-n2cnc3cc(OCCCN(C)C)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The InChIKey is OEVZUXKNDLGAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-18(21-7-4-5-8-23(21)28(29,30)31)38-26-15-19(9-11-22(26)27(32)36)35-17-33-24-16-20(10-12-25(24)35)37-14-6-13-34(2)3/h4-5,7-12,15-18H,6,13-14H2,1-3H3,(H2,32,36).
What are the key properties of 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide has a molecular weight of 526.56 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(dimethylamino)propoxy]benzimidazol-1-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is sourced from PubChem (CID 51355977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).