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

C21H16Cl2F3N3O4S — CID 138583956

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

1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea (PubChem CID 138583956) has the molecular formula C21H16Cl2F3N3O4S and a molecular weight of 534.34 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
• PubChem CID: 138583956
• Molecular Formula: C21H16Cl2F3N3O4S
• Molecular Weight: 534.34 g/mol
• Exact Mass: 533.02
• IUPAC Name: 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
• SMILES: CS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C21H16Cl2F3N3O4S/c1-34(31,32)14-7-6-12(27-11-14)10-28-20(30)29-13-8-16(22)19(17(23)9-13)15-4-2-3-5-18(15)33-21(24,25)26/h2-9,11H,10H2,1H3,(H2,28,29,30)
• InChIKey: JRGCEVZFUBPUOG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.34
LogP ≤ 5	5.68
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)methyl]urea?

The IUPAC name of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea (CID 138583956) is 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea.

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

The canonical SMILES for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea is CS(=O)(=O)c1ccc(CNC(=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)methyl]urea?

The InChIKey is JRGCEVZFUBPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O4S/c1-34(31,32)14-7-6-12(27-11-14)10-28-20(30)29-13-8-16(22)19(17(23)9-13)15-4-2-3-5-18(15)33-21(24,25)26/h2-9,11H,10H2,1H3,(H2,28,29,30).

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

1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea has a molecular weight of 534.34 g/mol, XLogP of 5.68, 6 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)methyl]urea is sourced from PubChem (CID 138583956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).