1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea

C25H17F4N5O2 — CID 118480996

About 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea (PubChem CID 118480996) has the molecular formula C25H17F4N5O2 and a molecular weight of 495.44 g/mol. Its IUPAC name is 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea
• PubChem CID: 118480996
• Molecular Formula: C25H17F4N5O2
• Molecular Weight: 495.44 g/mol
• Exact Mass: 495.13
• IUPAC Name: 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea
• SMILES: Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)ccc(F)c4F)cc3F)c3c2C(=O)NC3)[nH]1
• InChI: InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
• InChIKey: AFMAJBGIKKZNNT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea?

The IUPAC name of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea (CID 118480996) is 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea.

What is the SMILES notation for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea?

The canonical SMILES for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea is Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)ccc(F)c4F)cc3F)c3c2C(=O)NC3)[nH]1.

What is the InChIKey of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea?

The InChIKey is AFMAJBGIKKZNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36).

What are the key properties of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea?

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea has a molecular weight of 495.44 g/mol, XLogP of 5.50, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea is sourced from PubChem (CID 118480996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).