(1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one

C25H22F7NO3 — CID 143583295

About (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one

(1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one (PubChem CID 143583295) has the molecular formula C25H22F7NO3 and a molecular weight of 517.44 g/mol. Its IUPAC name is (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one.

Molecular Properties

• Compound Name: (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one
• PubChem CID: 143583295
• Molecular Formula: C25H22F7NO3
• Molecular Weight: 517.44 g/mol
• Exact Mass: 517.15
• IUPAC Name: (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)CCC3(C)O[C@]23C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H22F7NO3/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)35-19-12-33-20(34)7-8-22(2)23(33,36-22)21(19)14-3-5-18(26)6-4-14/h3-6,9-11,13,19,21H,7-8,12H2,1-2H3/t13-,19+,21?,22?,23+/m1/s1
• InChIKey: VHXZXRPSKZRFRZ-KIWOGWDZSA-N
• XLogP: 6.21
• TPSA: 42.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one?

The IUPAC name of (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one (CID 143583295) is (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one.

What is the SMILES notation for (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one?

The canonical SMILES for (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one is C[C@@H](O[C@H]1CN2C(=O)CCC3(C)O[C@]23C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one?

The InChIKey is VHXZXRPSKZRFRZ-KIWOGWDZSA-N. The full InChI is InChI=1S/C25H22F7NO3/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)35-19-12-33-20(34)7-8-22(2)23(33,36-22)21(19)14-3-5-18(26)6-4-14/h3-6,9-11,13,19,21H,7-8,12H2,1-2H3/t13-,19+,21?,22?,23+/m1/s1.

What are the key properties of (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one?

(1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one has a molecular weight of 517.44 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one is sourced from PubChem (CID 143583295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).