1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C25H19ClF4N6O2 — CID 75203368

About 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 75203368) has the molecular formula C25H19ClF4N6O2 and a molecular weight of 546.91 g/mol. Its IUPAC name is 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 75203368
• Molecular Formula: C25H19ClF4N6O2
• Molecular Weight: 546.91 g/mol
• Exact Mass: 546.12
• IUPAC Name: 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: NCCNc1cnc2ccc(C(=O)c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3F)cc2n1
• InChI: InChI=1S/C25H19ClF4N6O2/c26-18-5-3-14(10-17(18)25(28,29)30)34-24(38)35-15-2-4-16(19(27)11-15)23(37)13-1-6-20-21(9-13)36-22(12-33-20)32-8-7-31/h1-6,9-12H,7-8,31H2,(H,32,36)(H2,34,35,38)
• InChIKey: XBUPQTFCUAMJHJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 122.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.91
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 75203368) is 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is NCCNc1cnc2ccc(C(=O)c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3F)cc2n1.

What is the InChIKey of 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is XBUPQTFCUAMJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N6O2/c26-18-5-3-14(10-17(18)25(28,29)30)34-24(38)35-15-2-4-16(19(27)11-15)23(37)13-1-6-20-21(9-13)36-22(12-33-20)32-8-7-31/h1-6,9-12H,7-8,31H2,(H,32,36)(H2,34,35,38).

What are the key properties of 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 546.91 g/mol, XLogP of 5.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2-aminoethylamino)quinoxaline-6-carbonyl]-3-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 75203368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).