2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

C29H36FN5O5 — CID 86582514

About 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (PubChem CID 86582514) has the molecular formula C29H36FN5O5 and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
• PubChem CID: 86582514
• Molecular Formula: C29H36FN5O5
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
• SMILES: COc1cc(-n2c(CC(=O)NC(C)C)nn(-c3ccc(CCN4C5CCC4COC5)c(OC)c3)c2=O)ccc1F
• InChI: InChI=1S/C29H36FN5O5/c1-18(2)31-28(36)15-27-32-35(29(37)34(27)20-9-10-24(30)26(13-20)39-4)21-6-5-19(25(14-21)38-3)11-12-33-22-7-8-23(33)17-40-16-22/h5-6,9-10,13-14,18,22-23H,7-8,11-12,15-17H2,1-4H3,(H,31,36)
• InChIKey: HSDAYXSNFHNFFB-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (CID 86582514) is 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is COc1cc(-n2c(CC(=O)NC(C)C)nn(-c3ccc(CCN4C5CCC4COC5)c(OC)c3)c2=O)ccc1F.

What is the InChIKey of 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?

The InChIKey is HSDAYXSNFHNFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O5/c1-18(2)31-28(36)15-27-32-35(29(37)34(27)20-9-10-24(30)26(13-20)39-4)21-6-5-19(25(14-21)38-3)11-12-33-22-7-8-23(33)17-40-16-22/h5-6,9-10,13-14,18,22-23H,7-8,11-12,15-17H2,1-4H3,(H,31,36).

What are the key properties of 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?

2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 553.64 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluoro-3-methoxyphenyl)-1-[3-methoxy-4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86582514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).