1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea

C23H11F5N4O2 — CID 162570102

About 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea

1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea (PubChem CID 162570102) has the molecular formula C23H11F5N4O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea.

Molecular Properties

• Compound Name: 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea
• PubChem CID: 162570102
• Molecular Formula: C23H11F5N4O2
• Molecular Weight: 470.36 g/mol
• Exact Mass: 470.08
• IUPAC Name: 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea
• SMILES: O=C(Nc1c#ccc(C(F)(F)F)c1)Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1F
• InChI: InChI=1S/C23H11F5N4O2/c24-15-5-7-17(32-22(34)31-14-3-1-2-13(11-14)23(26,27)28)20(25)19(15)21(33)12-4-6-16-18(10-12)30-9-8-29-16/h2,4-11H,(H2,31,32,34)
• InChIKey: TVNYYVRRTNEBSH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea?

The IUPAC name of 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea (CID 162570102) is 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea.

What is the SMILES notation for 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea?

The canonical SMILES for 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea is O=C(Nc1c#ccc(C(F)(F)F)c1)Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1F.

What is the InChIKey of 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea?

The InChIKey is TVNYYVRRTNEBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F5N4O2/c24-15-5-7-17(32-22(34)31-14-3-1-2-13(11-14)23(26,27)28)20(25)19(15)21(33)12-4-6-16-18(10-12)30-9-8-29-16/h2,4-11H,(H2,31,32,34).

What are the key properties of 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea?

1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea has a molecular weight of 470.36 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea is sourced from PubChem (CID 162570102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).