1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid

C25H25F6NO3 — CID 90026273

About 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid

1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid (PubChem CID 90026273) has the molecular formula C25H25F6NO3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid
• PubChem CID: 90026273
• Molecular Formula: C25H25F6NO3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid
• SMILES: O=C(O)C1CC2(C1)CN2Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
• InChI: InChI=1S/C25H25F6NO3/c26-24(27,28)17-3-5-18(6-4-17)35-20-8-2-15-9-14(1-7-19(15)21(20)25(29,30)31)12-32-13-23(32)10-16(11-23)22(33)34/h1-2,7-9,16-18H,3-6,10-13H2,(H,33,34)
• InChIKey: NQFRZKQPUSXGRF-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 49.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
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 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid?

The IUPAC name of 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid (CID 90026273) is 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid.

What is the SMILES notation for 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid?

The canonical SMILES for 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid is O=C(O)C1CC2(C1)CN2Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.

What is the InChIKey of 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid?

The InChIKey is NQFRZKQPUSXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6NO3/c26-24(27,28)17-3-5-18(6-4-17)35-20-8-2-15-9-14(1-7-19(15)21(20)25(29,30)31)12-32-13-23(32)10-16(11-23)22(33)34/h1-2,7-9,16-18H,3-6,10-13H2,(H,33,34).

What are the key properties of 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid?

1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid has a molecular weight of 501.47 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid is sourced from PubChem (CID 90026273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).