1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea

C27H20ClF4N5O3 — CID 89443424

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 89443424) has the molecular formula C27H20ClF4N5O3 and a molecular weight of 573.93 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
• PubChem CID: 89443424
• Molecular Formula: C27H20ClF4N5O3
• Molecular Weight: 573.93 g/mol
• Exact Mass: 573.12
• IUPAC Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)Nc1cccc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F
• InChI: InChI=1S/C27H20ClF4N5O3/c28-19-13-16(5-6-18(19)27(30,31)32)34-26(39)36-21-3-1-2-17(24(21)29)25(38)15-4-7-20-22(12-15)35-23(14-33-20)37-8-10-40-11-9-37/h1-7,12-14H,8-11H2,(H2,34,36,39)
• InChIKey: OMCHJJCTIXDJBI-UHFFFAOYSA-N
• XLogP: 6.15
• 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	573.93
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?

The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea (CID 89443424) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?

The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)Nc1cccc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F.

What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?

The InChIKey is OMCHJJCTIXDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF4N5O3/c28-19-13-16(5-6-18(19)27(30,31)32)34-26(39)36-21-3-1-2-17(24(21)29)25(38)15-4-7-20-22(12-15)35-23(14-33-20)37-8-10-40-11-9-37/h1-7,12-14H,8-11H2,(H2,34,36,39).

What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 573.93 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 89443424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).