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

C27H19F6N3O3 — CID 44511358

IUPACN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3C)ccnc12
InChIInChI=1S/C27H19F6N3O3/c1-14-6-7-19(36-25(38)16-10-17(26(28,29)30)12-18(11-16)27(31,32)33)13-23(14)39-22-8-9-34-24-20(22)4-3-5-21(24)35-15(2)37/h3-13H,1-2H3,(H,35,37)(H,36,38)
InChIKeyCLOZGOBKCXNJSB-UHFFFAOYSA-N
MW547.46 g/mol
LogP7.58
Rot. Bonds5

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

N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 44511358) has the molecular formula C27H19F6N3O3 and a molecular weight of 547.46 g/mol. Its IUPAC name is N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID44511358
Molecular FormulaC27H19F6N3O3
Molecular Weight547.46 g/mol
Exact Mass547.13
IUPAC NameN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3C)ccnc12
InChIInChI=1S/C27H19F6N3O3/c1-14-6-7-19(36-25(38)16-10-17(26(28,29)30)12-18(11-16)27(31,32)33)13-23(14)39-22-8-9-34-24-20(22)4-3-5-21(24)35-15(2)37/h3-13H,1-2H3,(H,35,37)(H,36,38)
InChIKeyCLOZGOBKCXNJSB-UHFFFAOYSA-N
XLogP7.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 57.58
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]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (CID 44511358) is N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is CC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3C)ccnc12.
What is the InChIKey of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CLOZGOBKCXNJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O3/c1-14-6-7-19(36-25(38)16-10-17(26(28,29)30)12-18(11-16)27(31,32)33)13-23(14)39-22-8-9-34-24-20(22)4-3-5-21(24)35-15(2)37/h3-13H,1-2H3,(H,35,37)(H,36,38).
What are the key properties of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 547.46 g/mol, XLogP of 7.58, 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]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 44511358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).