4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide

C35H25F3N4O3 — CID 154485770

About 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide

4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide (PubChem CID 154485770) has the molecular formula C35H25F3N4O3 and a molecular weight of 606.60 g/mol. Its IUPAC name is 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide
• PubChem CID: 154485770
• Molecular Formula: C35H25F3N4O3
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.19
• IUPAC Name: 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide
• SMILES: NC(=O)c1ccc(C(C(=O)Nc2ccccc2N)c2ccccc2)c2cc(Oc3ccnc4c(C(F)(F)F)cccc34)ccc12
• InChI: InChI=1S/C35H25F3N4O3/c36-35(37,38)27-10-6-9-25-30(17-18-41-32(25)27)45-21-13-14-22-24(33(40)43)16-15-23(26(22)19-21)31(20-7-2-1-3-8-20)34(44)42-29-12-5-4-11-28(29)39/h1-19,31H,39H2,(H2,40,43)(H,42,44)
• InChIKey: QNGAJXIJTRAGBU-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The IUPAC name of 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide (CID 154485770) is 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide.

What is the SMILES notation for 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The canonical SMILES for 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide is NC(=O)c1ccc(C(C(=O)Nc2ccccc2N)c2ccccc2)c2cc(Oc3ccnc4c(C(F)(F)F)cccc34)ccc12.

What is the InChIKey of 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The InChIKey is QNGAJXIJTRAGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F3N4O3/c36-35(37,38)27-10-6-9-25-30(17-18-41-32(25)27)45-21-13-14-22-24(33(40)43)16-15-23(26(22)19-21)31(20-7-2-1-3-8-20)34(44)42-29-12-5-4-11-28(29)39/h1-19,31H,39H2,(H2,40,43)(H,42,44).

What are the key properties of 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide?

4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide has a molecular weight of 606.60 g/mol, XLogP of 7.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoanilino)-2-oxo-1-phenylethyl]-6-[8-(trifluoromethyl)quinolin-4-yl]oxynaphthalene-1-carboxamide is sourced from PubChem (CID 154485770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).