N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide

C24H33FN6O3 — CID 89007848

About N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide

N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide (PubChem CID 89007848) has the molecular formula C24H33FN6O3 and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide
• PubChem CID: 89007848
• Molecular Formula: C24H33FN6O3
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.26
• IUPAC Name: N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide
• SMILES: Cc1nc(N(CCCN2C3CCC2CC(OCc2ccccc2F)C3)C(=O)N(C)C=O)n(C)n1
• InChI: InChI=1S/C24H33FN6O3/c1-17-26-23(29(3)27-17)31(24(33)28(2)16-32)12-6-11-30-19-9-10-20(30)14-21(13-19)34-15-18-7-4-5-8-22(18)25/h4-5,7-8,16,19-21H,6,9-15H2,1-3H3
• InChIKey: FREDEBIVYHIMTQ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide?

The IUPAC name of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide (CID 89007848) is N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide.

What is the SMILES notation for N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide?

The canonical SMILES for N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide is Cc1nc(N(CCCN2C3CCC2CC(OCc2ccccc2F)C3)C(=O)N(C)C=O)n(C)n1.

What is the InChIKey of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide?

The InChIKey is FREDEBIVYHIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O3/c1-17-26-23(29(3)27-17)31(24(33)28(2)16-32)12-6-11-30-19-9-10-20(30)14-21(13-19)34-15-18-7-4-5-8-22(18)25/h4-5,7-8,16,19-21H,6,9-15H2,1-3H3.

What are the key properties of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide?

N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide has a molecular weight of 472.57 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide is sourced from PubChem (CID 89007848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).