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

C₂₆H₂₀ClF₃N₆O₂ — CID 155903337

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 155903337) has the molecular formula C₂₆H₂₀ClF₃N₆O₂ and a molecular weight of 540.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea
• PubChem CID: 155903337
• Molecular Formula: C₂₆H₂₀ClF₃N₆O₂
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.13
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(=O)c2ccc3ncc(C4CNNC4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H20ClF3N6O2/c27-20-6-5-18(10-19(20)26(28,29)30)35-25(38)34-17-3-1-2-14(8-17)24(37)15-4-7-21-22(9-15)36-23(13-31-21)16-11-32-33-12-16/h1-10,13,16,32-33H,11-12H2,(H2,34,35,38)
• InChIKey: JRWRYJIWXIJBKH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea (CID 155903337) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2ccc3ncc(C4CNNC4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is JRWRYJIWXIJBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c27-20-6-5-18(10-19(20)26(28,29)30)35-25(38)34-17-3-1-2-14(8-17)24(37)15-4-7-21-22(9-15)36-23(13-31-21)16-11-32-33-12-16/h1-10,13,16,32-33H,11-12H2,(H2,34,35,38).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 540.93 g/mol, XLogP of 5.37, 5 rotatable bonds, 4 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-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 155903337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155903337 — identifiers, structure, computed properties (public domain)

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