(1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C25H23F3N2O5 — CID 41009040

About (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 41009040) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• PubChem CID: 41009040
• Molecular Formula: C25H23F3N2O5
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.16
• IUPAC Name: (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• SMILES: COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1
• InChI: InChI=1S/C25H23F3N2O5/c1-14(15-3-7-17(33-2)8-4-15)30-13-24-12-11-19(35-24)20(21(24)23(30)32)22(31)29-16-5-9-18(10-6-16)34-25(26,27)28/h3-12,14,19-21H,13H2,1-2H3,(H,29,31)/t14-,19+,20-,21-,24+/m1/s1
• InChIKey: HTWWWPYOFJLLQZ-PGGHUONBSA-N
• XLogP: 4.08
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	4.08
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 (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 41009040) is (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1.

What is the InChIKey of (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is HTWWWPYOFJLLQZ-PGGHUONBSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c1-14(15-3-7-17(33-2)8-4-15)30-13-24-12-11-19(35-24)20(21(24)23(30)32)22(31)29-16-5-9-18(10-6-16)34-25(26,27)28/h3-12,14,19-21H,13H2,1-2H3,(H,29,31)/t14-,19+,20-,21-,24+/m1/s1.

What are the key properties of (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 488.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S,7S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-N-[4-(trifluoromethoxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 41009040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).