N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide

C26H19ClF3N3O3 — CID 44583638

IUPACN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ccnc12
InChIInChI=1S/C26H19ClF3N3O3/c1-14-6-8-17(33-25(35)16-7-9-20(27)19(12-16)26(28,29)30)13-23(14)36-22-10-11-31-24-18(22)4-3-5-21(24)32-15(2)34/h3-13H,1-2H3,(H,32,34)(H,33,35)
InChIKeyGAPFYROELPGEJR-UHFFFAOYSA-N
MW513.90 g/mol
LogP7.22
Rot. Bonds5

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

N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 44583638) has the molecular formula C26H19ClF3N3O3 and a molecular weight of 513.90 g/mol. Its IUPAC name is N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID44583638
Molecular FormulaC26H19ClF3N3O3
Molecular Weight513.90 g/mol
Exact Mass513.11
IUPAC NameN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ccnc12
InChIInChI=1S/C26H19ClF3N3O3/c1-14-6-8-17(33-25(35)16-7-9-20(27)19(12-16)26(28,29)30)13-23(14)36-22-10-11-31-24-18(22)4-3-5-21(24)32-15(2)34/h3-13H,1-2H3,(H,32,34)(H,33,35)
InChIKeyGAPFYROELPGEJR-UHFFFAOYSA-N
XLogP7.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 44583638) is N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is CC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ccnc12.
What is the InChIKey of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is GAPFYROELPGEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O3/c1-14-6-8-17(33-25(35)16-7-9-20(27)19(12-16)26(28,29)30)13-23(14)36-22-10-11-31-24-18(22)4-3-5-21(24)32-15(2)34/h3-13H,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 513.90 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44583638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).