1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea

C18H16Cl2F3N3O2 — CID 138605759

About 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea

1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea (PubChem CID 138605759) has the molecular formula C18H16Cl2F3N3O2 and a molecular weight of 434.25 g/mol. Its IUPAC name is 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea
• PubChem CID: 138605759
• Molecular Formula: C18H16Cl2F3N3O2
• Molecular Weight: 434.25 g/mol
• Exact Mass: 433.06
• IUPAC Name: 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea
• SMILES: Cc1ccc(CNC(=O)Nc2c(Cl)cc3c(c2Cl)CCC3(O)C(F)(F)F)nc1
• InChI: InChI=1S/C18H16Cl2F3N3O2/c1-9-2-3-10(24-7-9)8-25-16(27)26-15-13(19)6-12-11(14(15)20)4-5-17(12,28)18(21,22)23/h2-3,6-7,28H,4-5,8H2,1H3,(H2,25,26,27)
• InChIKey: ZFEZITZLFYPNLP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.25
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea?

The IUPAC name of 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea (CID 138605759) is 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea.

What is the SMILES notation for 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea?

The canonical SMILES for 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea is Cc1ccc(CNC(=O)Nc2c(Cl)cc3c(c2Cl)CCC3(O)C(F)(F)F)nc1.

What is the InChIKey of 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea?

The InChIKey is ZFEZITZLFYPNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3O2/c1-9-2-3-10(24-7-9)8-25-16(27)26-15-13(19)6-12-11(14(15)20)4-5-17(12,28)18(21,22)23/h2-3,6-7,28H,4-5,8H2,1H3,(H2,25,26,27).

What are the key properties of 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea?

1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea has a molecular weight of 434.25 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 138605759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).