N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C30H24F3N5O3 — CID 44583658

IUPACN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccnc12
InChIInChI=1S/C30H24F3N5O3/c1-17-7-8-22(14-27(17)41-26-9-10-34-28-24(26)5-4-6-25(28)36-19(3)39)37-29(40)20-11-21(30(31,32)33)13-23(12-20)38-15-18(2)35-16-38/h4-16H,1-3H3,(H,36,39)(H,37,40)
InChIKeyLJJQGDYOJGCUDT-UHFFFAOYSA-N
MW559.55 g/mol
LogP7.06
Rot. Bonds6

About N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 44583658) has the molecular formula C30H24F3N5O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID44583658
Molecular FormulaC30H24F3N5O3
Molecular Weight559.55 g/mol
Exact Mass559.18
IUPAC NameN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccnc12
InChIInChI=1S/C30H24F3N5O3/c1-17-7-8-22(14-27(17)41-26-9-10-34-28-24(26)5-4-6-25(28)36-19(3)39)37-29(40)20-11-21(30(31,32)33)13-23(12-20)38-15-18(2)35-16-38/h4-16H,1-3H3,(H,36,39)(H,37,40)
InChIKeyLJJQGDYOJGCUDT-UHFFFAOYSA-N
XLogP7.06
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 44583658) is N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is CC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccnc12.
What is the InChIKey of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is LJJQGDYOJGCUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O3/c1-17-7-8-22(14-27(17)41-26-9-10-34-28-24(26)5-4-6-25(28)36-19(3)39)37-29(40)20-11-21(30(31,32)33)13-23(12-20)38-15-18(2)35-16-38/h4-16H,1-3H3,(H,36,39)(H,37,40).
What are the key properties of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 559.55 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44583658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).