1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea

C26H19F6N5O3 — CID 71678839

About 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea

1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea (PubChem CID 71678839) has the molecular formula C26H19F6N5O3 and a molecular weight of 563.46 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea
• PubChem CID: 71678839
• Molecular Formula: C26H19F6N5O3
• Molecular Weight: 563.46 g/mol
• Exact Mass: 563.14
• IUPAC Name: 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)c(F)c(Oc2ccc3ncc(N4CCOCC4)nc3c2)c1F
• InChI: InChI=1S/C26H19F6N5O3/c27-17-12-20(36-25(38)34-15-3-1-2-14(10-15)26(30,31)32)23(29)24(22(17)28)40-16-4-5-18-19(11-16)35-21(13-33-18)37-6-8-39-9-7-37/h1-5,10-13H,6-9H2,(H2,34,36,38)
• InChIKey: PGQHZLLGJGEZKW-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea?

The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea (CID 71678839) is 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea.

What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea?

The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)c(F)c(Oc2ccc3ncc(N4CCOCC4)nc3c2)c1F.

What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea?

The InChIKey is PGQHZLLGJGEZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N5O3/c27-17-12-20(36-25(38)34-15-3-1-2-14(10-15)26(30,31)32)23(29)24(22(17)28)40-16-4-5-18-19(11-16)35-21(13-33-18)37-6-8-39-9-7-37/h1-5,10-13H,6-9H2,(H2,34,36,38).

What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea?

1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea has a molecular weight of 563.46 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea is sourced from PubChem (CID 71678839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).