4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C23H18F4N4O4 — CID 91100208

About 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 91100208) has the molecular formula C23H18F4N4O4 and a molecular weight of 490.41 g/mol. Its IUPAC name is 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

• Compound Name: 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• PubChem CID: 91100208
• Molecular Formula: C23H18F4N4O4
• Molecular Weight: 490.41 g/mol
• Exact Mass: 490.13
• IUPAC Name: 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• SMILES: O=c1[nH]c(O)c(-c2cccc(N(Cc3cccnc3)c3ccc(OC(F)F)c(OC(F)F)c3)c2)[nH]1
• InChI: InChI=1S/C23H18F4N4O4/c24-21(25)34-17-7-6-16(10-18(17)35-22(26)27)31(12-13-3-2-8-28-11-13)15-5-1-4-14(9-15)19-20(32)30-23(33)29-19/h1-11,21-22,32H,12H2,(H2,29,30,33)
• InChIKey: DRBCCBOVZPQUJU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 103.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The IUPAC name of 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 91100208) is 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

What is the SMILES notation for 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The canonical SMILES for 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one is O=c1[nH]c(O)c(-c2cccc(N(Cc3cccnc3)c3ccc(OC(F)F)c(OC(F)F)c3)c2)[nH]1.

What is the InChIKey of 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The InChIKey is DRBCCBOVZPQUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4/c24-21(25)34-17-7-6-16(10-18(17)35-22(26)27)31(12-13-3-2-8-28-11-13)15-5-1-4-14(9-15)19-20(32)30-23(33)29-19/h1-11,21-22,32H,12H2,(H2,29,30,33).

What are the key properties of 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 490.41 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 91100208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).