4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid

C26H26F3NO4 — CID 146471201

About 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid

4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 146471201) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid
• PubChem CID: 146471201
• Molecular Formula: C26H26F3NO4
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.18
• IUPAC Name: 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F3NO4/c27-26(28,29)20-14-18(24(32)33)7-8-19(20)16-3-5-17(6-4-16)21-15-25(21)9-11-30(12-10-25)23(31)22-2-1-13-34-22/h3-8,14,21-22H,1-2,9-13,15H2,(H,32,33)/t21-,22?/m0/s1
• InChIKey: MSULCKATCDRKPY-HMTLIYDFSA-N
• XLogP: 5.35
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid (CID 146471201) is 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid?

The canonical SMILES for 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid?

The InChIKey is MSULCKATCDRKPY-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H26F3NO4/c27-26(28,29)20-14-18(24(32)33)7-8-19(20)16-3-5-17(6-4-16)21-15-25(21)9-11-30(12-10-25)23(31)22-2-1-13-34-22/h3-8,14,21-22H,1-2,9-13,15H2,(H,32,33)/t21-,22?/m0/s1.

What are the key properties of 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid?

4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 473.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 146471201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).