N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide

C31H21F3N4O3 — CID 58524957

IUPACN-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide
SMILESCNC(=O)COc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C(F)(F)F
InChIInChI=1S/C31H21F3N4O3/c1-35-28(39)17-41-27-10-8-22(14-24(27)31(32,33)34)38-29(40)11-7-20-15-37-26-9-6-18(13-23(26)30(20)38)21-12-19-4-2-3-5-25(19)36-16-21/h2-16H,17H2,1H3,(H,35,39)
InChIKeyRWPRWXVBEHBVNJ-UHFFFAOYSA-N
MW554.53 g/mol
LogP5.90
Rot. Bonds5

About N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide

N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide (PubChem CID 58524957) has the molecular formula C31H21F3N4O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide
PubChem CID58524957
Molecular FormulaC31H21F3N4O3
Molecular Weight554.53 g/mol
Exact Mass554.16
IUPAC NameN-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide
SMILESCNC(=O)COc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C(F)(F)F
InChIInChI=1S/C31H21F3N4O3/c1-35-28(39)17-41-27-10-8-22(14-24(27)31(32,33)34)38-29(40)11-7-20-15-37-26-9-6-18(13-23(26)30(20)38)21-12-19-4-2-3-5-25(19)36-16-21/h2-16H,17H2,1H3,(H,35,39)
InChIKeyRWPRWXVBEHBVNJ-UHFFFAOYSA-N
XLogP5.90
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide (CID 58524957) is N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide is CNC(=O)COc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is RWPRWXVBEHBVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N4O3/c1-35-28(39)17-41-27-10-8-22(14-24(27)31(32,33)34)38-29(40)11-7-20-15-37-26-9-6-18(13-23(26)30(20)38)21-12-19-4-2-3-5-25(19)36-16-21/h2-16H,17H2,1H3,(H,35,39).
What are the key properties of N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide?
N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 554.53 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 58524957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).