1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea

C20H14Cl2F3N3O4S — CID 138584039

About 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea

1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea (PubChem CID 138584039) has the molecular formula C20H14Cl2F3N3O4S and a molecular weight of 520.32 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea
• PubChem CID: 138584039
• Molecular Formula: C20H14Cl2F3N3O4S
• Molecular Weight: 520.32 g/mol
• Exact Mass: 519.00
• IUPAC Name: 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea
• SMILES: CS(=O)(=O)c1ccc(NC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C20H14Cl2F3N3O4S/c1-33(30,31)12-6-7-17(26-10-12)28-19(29)27-11-8-14(21)18(15(22)9-11)13-4-2-3-5-16(13)32-20(23,24)25/h2-10H,1H3,(H2,26,27,28,29)
• InChIKey: FZHIWJSWLVTQAR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.32
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea?

The IUPAC name of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea (CID 138584039) is 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea.

What is the SMILES notation for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea?

The canonical SMILES for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea is CS(=O)(=O)c1ccc(NC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1.

What is the InChIKey of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea?

The InChIKey is FZHIWJSWLVTQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O4S/c1-33(30,31)12-6-7-17(26-10-12)28-19(29)27-11-8-14(21)18(15(22)9-11)13-4-2-3-5-16(13)32-20(23,24)25/h2-10H,1H3,(H2,26,27,28,29).

What are the key properties of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea?

1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea has a molecular weight of 520.32 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea is sourced from PubChem (CID 138584039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).