1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea

C23H11ClF6N4O2 — CID 71532996

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea (PubChem CID 71532996) has the molecular formula C23H11ClF6N4O2 and a molecular weight of 524.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea
• PubChem CID: 71532996
• Molecular Formula: C23H11ClF6N4O2
• Molecular Weight: 524.81 g/mol
• Exact Mass: 524.05
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3nccnc3c2)c1F
• InChI: InChI=1S/C23H11ClF6N4O2/c24-13-3-2-11(8-12(13)23(28,29)30)33-22(36)34-17-9-14(25)19(26)18(20(17)27)21(35)10-1-4-15-16(7-10)32-6-5-31-15/h1-9H,(H2,33,34,36)
• InChIKey: FWYSXZWGNNXVMR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.81
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea (CID 71532996) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3nccnc3c2)c1F.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea?

The InChIKey is FWYSXZWGNNXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11ClF6N4O2/c24-13-3-2-11(8-12(13)23(28,29)30)33-22(36)34-17-9-14(25)19(26)18(20(17)27)21(35)10-1-4-15-16(7-10)32-6-5-31-15/h1-9H,(H2,33,34,36).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 524.81 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 71532996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).