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

C27H21ClF3N5O3 — CID 175320424

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 175320424) has the molecular formula C27H21ClF3N5O3 and a molecular weight of 555.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea
• PubChem CID: 175320424
• Molecular Formula: C27H21ClF3N5O3
• Molecular Weight: 555.94 g/mol
• Exact Mass: 555.13
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(=O)c2ccc3nc(C4CNCCO4)cnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H21ClF3N5O3/c28-20-6-5-18(12-19(20)27(29,30)31)35-26(38)34-17-3-1-2-15(10-17)25(37)16-4-7-21-22(11-16)33-13-23(36-21)24-14-32-8-9-39-24/h1-7,10-13,24,32H,8-9,14H2,(H2,34,35,38)
• InChIKey: LVABFZSPIMIGIL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.94
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea (CID 175320424) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2ccc3nc(C4CNCCO4)cnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is LVABFZSPIMIGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O3/c28-20-6-5-18(12-19(20)27(29,30)31)35-26(38)34-17-3-1-2-15(10-17)25(37)16-4-7-21-22(11-16)33-13-23(36-21)24-14-32-8-9-39-24/h1-7,10-13,24,32H,8-9,14H2,(H2,34,35,38).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 555.94 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 175320424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).