4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C32H46F3N3O3 — CID 71202025

About 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 71202025) has the molecular formula C32H46F3N3O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• PubChem CID: 71202025
• Molecular Formula: C32H46F3N3O3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.35
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCCC(C(F)(F)F)C2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C32H46F3N3O3/c1-29(2,3)16-15-25(21-9-11-22(12-10-21)28(40)41)38-27(39)26(37-19-7-8-24(20-37)32(33,34)35)36-31(38)17-13-23(14-18-31)30(4,5)6/h9-12,23-25H,7-8,13-20H2,1-6H3,(H,40,41)/t23?,24?,25-,31?/m1/s1
• InChIKey: YQOYLOKZBCJMNX-IRXOQNAQSA-N
• XLogP: 7.70
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 71202025) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCCC(C(F)(F)F)C2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The InChIKey is YQOYLOKZBCJMNX-IRXOQNAQSA-N. The full InChI is InChI=1S/C32H46F3N3O3/c1-29(2,3)16-15-25(21-9-11-22(12-10-21)28(40)41)38-27(39)26(37-19-7-8-24(20-37)32(33,34)35)36-31(38)17-13-23(14-18-31)30(4,5)6/h9-12,23-25H,7-8,13-20H2,1-6H3,(H,40,41)/t23?,24?,25-,31?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 577.73 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 71202025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).