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

C25H16F5N5O2 — CID 118480859

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

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,5,6-tetrafluorophenyl)urea (PubChem CID 118480859) has the molecular formula C25H16F5N5O2 and a molecular weight of 513.43 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-(2,3,5,6-tetrafluorophenyl)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-(2,3,5,6-tetrafluorophenyl)urea
• PubChem CID: 118480859
• Molecular Formula: C25H16F5N5O2
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.12
• IUPAC Name: 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,5,6-tetrafluorophenyl)urea
• SMILES: Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)c(F)cc(F)c4F)cc3F)c3c2C(=O)NC3)[nH]1
• InChI: InChI=1S/C25H16F5N5O2/c1-10-8-31-23(33-10)14-5-4-12(15-9-32-24(36)19(14)15)13-3-2-11(6-16(13)26)34-25(37)35-22-20(29)17(27)7-18(28)21(22)30/h2-8H,9H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37)
• InChIKey: JAKLHEYGHNGGEU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	5.64
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-(2,3,5,6-tetrafluorophenyl)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-(2,3,5,6-tetrafluorophenyl)urea (CID 118480859) is 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,5,6-tetrafluorophenyl)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-(2,3,5,6-tetrafluorophenyl)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-(2,3,5,6-tetrafluorophenyl)urea is Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)c(F)cc(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-(2,3,5,6-tetrafluorophenyl)urea?

The InChIKey is JAKLHEYGHNGGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N5O2/c1-10-8-31-23(33-10)14-5-4-12(15-9-32-24(36)19(14)15)13-3-2-11(6-16(13)26)34-25(37)35-22-20(29)17(27)7-18(28)21(22)30/h2-8H,9H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37).

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-(2,3,5,6-tetrafluorophenyl)urea?

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,5,6-tetrafluorophenyl)urea has a molecular weight of 513.43 g/mol, XLogP of 5.64, 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-(2,3,5,6-tetrafluorophenyl)urea is sourced from PubChem (CID 118480859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).