1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H20F5N5O3 — CID 71533640

About 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71533640) has the molecular formula C27H20F5N5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 71533640
• Molecular Formula: C27H20F5N5O3
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.15
• IUPAC Name: 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1
• InChI: InChI=1S/C27H20F5N5O3/c28-20-13-18(35-26(39)34-17-3-1-2-16(11-17)27(30,31)32)12-19(24(20)29)25(38)15-4-5-21-22(10-15)36-23(14-33-21)37-6-8-40-9-7-37/h1-5,10-14H,6-9H2,(H2,34,35,39)
• InChIKey: ZETBXHIOVGJQTC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 96.45 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	557.48
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71533640) is 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1.

What is the InChIKey of 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is ZETBXHIOVGJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N5O3/c28-20-13-18(35-26(39)34-17-3-1-2-16(11-17)27(30,31)32)12-19(24(20)29)25(38)15-4-5-21-22(10-15)36-23(14-33-21)37-6-8-40-9-7-37/h1-5,10-14H,6-9H2,(H2,34,35,39).

What are the key properties of 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 557.48 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71533640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).