1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide

C28H31F3N4O2 — CID 67845902

About 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide

1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide (PubChem CID 67845902) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
• PubChem CID: 67845902
• Molecular Formula: C28H31F3N4O2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.24
• IUPAC Name: 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
• SMILES: CC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(C(F)(F)F)cc2)c2ccccc21
• InChI: InChI=1S/C28H31F3N4O2/c1-18(2)11-12-35-25-6-4-3-5-24(25)26(33-35)27(36)32-21-13-22-16-37-17-23(14-21)34(22)15-19-7-9-20(10-8-19)28(29,30)31/h3-11,21-23H,12-17H2,1-2H3,(H,32,36)
• InChIKey: VMPBUGVCOQSOPZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?

The IUPAC name of 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide (CID 67845902) is 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide.

What is the SMILES notation for 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?

The canonical SMILES for 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide is CC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(C(F)(F)F)cc2)c2ccccc21.

What is the InChIKey of 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?

The InChIKey is VMPBUGVCOQSOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-18(2)11-12-35-25-6-4-3-5-24(25)26(33-35)27(36)32-21-13-22-16-37-17-23(14-21)34(22)15-19-7-9-20(10-8-19)28(29,30)31/h3-11,21-23H,12-17H2,1-2H3,(H,32,36).

What are the key properties of 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?

1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide is sourced from PubChem (CID 67845902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).