1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea

C28H22F3N7O2 — CID 75204104

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 75204104) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
• PubChem CID: 75204104
• Molecular Formula: C28H22F3N7O2
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
• SMILES: N#Cc1ccc(NC(=O)Nc2ccc(C(=O)c3ccc4ncc(N5CCNCC5)nc4c3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C28H22F3N7O2/c29-28(30,31)22-14-21(7-3-19(22)15-32)36-27(40)35-20-5-1-17(2-6-20)26(39)18-4-8-23-24(13-18)37-25(16-34-23)38-11-9-33-10-12-38/h1-8,13-14,16,33H,9-12H2,(H2,35,36,40)
• InChIKey: HZHOEMPTGVCSBV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 123.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea (CID 75204104) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea.

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

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea is N#Cc1ccc(NC(=O)Nc2ccc(C(=O)c3ccc4ncc(N5CCNCC5)nc4c3)cc2)cc1C(F)(F)F.

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

The InChIKey is HZHOEMPTGVCSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c29-28(30,31)22-14-21(7-3-19(22)15-32)36-27(40)35-20-5-1-17(2-6-20)26(39)18-4-8-23-24(13-18)37-25(16-34-23)38-11-9-33-10-12-38/h1-8,13-14,16,33H,9-12H2,(H2,35,36,40).

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 545.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 75204104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).