N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C25H26F3N3O3 — CID 176960893

About N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960893) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 176960893
• Molecular Formula: C25H26F3N3O3
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.19
• IUPAC Name: N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
• SMILES: CC(C)(O)CNC(=O)C12CC(c3c(F)cc(NC(=O)N4Cc5ccccc5C4)c(F)c3F)(C1)C2
• InChI: InChI=1S/C25H26F3N3O3/c1-23(2,34)13-29-21(32)25-10-24(11-25,12-25)18-16(26)7-17(19(27)20(18)28)30-22(33)31-8-14-5-3-4-6-15(14)9-31/h3-7,34H,8-13H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: NGISVQAAYMTMJE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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 N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The IUPAC name of N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 176960893) is N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

What is the SMILES notation for N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The canonical SMILES for N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is CC(C)(O)CNC(=O)C12CC(c3c(F)cc(NC(=O)N4Cc5ccccc5C4)c(F)c3F)(C1)C2.

What is the InChIKey of N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The InChIKey is NGISVQAAYMTMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-23(2,34)13-29-21(32)25-10-24(11-25,12-25)18-16(26)7-17(19(27)20(18)28)30-22(33)31-8-14-5-3-4-6-15(14)9-31/h3-7,34H,8-13H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).