N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide

C32H23F3N4O2S — CID 58525032

IUPACN-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
SMILESNCCNC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cccs6)cc5c43)cc2C(F)(F)F)cc1
InChIInChI=1S/C32H23F3N4O2S/c33-32(34,35)26-17-23(9-10-24(26)19-3-5-20(6-4-19)31(41)37-14-13-36)39-29(40)12-8-22-18-38-27-11-7-21(16-25(27)30(22)39)28-2-1-15-42-28/h1-12,15-18H,13-14,36H2,(H,37,41)
InChIKeyCYQHMJLJSWZLHD-UHFFFAOYSA-N
MW584.62 g/mol
LogP6.64
Rot. Bonds6

About N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide

N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 58525032) has the molecular formula C32H23F3N4O2S and a molecular weight of 584.62 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
PubChem CID58525032
Molecular FormulaC32H23F3N4O2S
Molecular Weight584.62 g/mol
Exact Mass584.15
IUPAC NameN-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
SMILESNCCNC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cccs6)cc5c43)cc2C(F)(F)F)cc1
InChIInChI=1S/C32H23F3N4O2S/c33-32(34,35)26-17-23(9-10-24(26)19-3-5-20(6-4-19)31(41)37-14-13-36)39-29(40)12-8-22-18-38-27-11-7-21(16-25(27)30(22)39)28-2-1-15-42-28/h1-12,15-18H,13-14,36H2,(H,37,41)
InChIKeyCYQHMJLJSWZLHD-UHFFFAOYSA-N
XLogP6.64
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
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-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide (CID 58525032) is N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide is NCCNC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cccs6)cc5c43)cc2C(F)(F)F)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CYQHMJLJSWZLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O2S/c33-32(34,35)26-17-23(9-10-24(26)19-3-5-20(6-4-19)31(41)37-14-13-36)39-29(40)12-8-22-18-38-27-11-7-21(16-25(27)30(22)39)28-2-1-15-42-28/h1-12,15-18H,13-14,36H2,(H,37,41).
What are the key properties of N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide?
N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 584.62 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-2-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58525032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).