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-methylpentyl]benzoic acid

C31H44F3N3O3 — CID 71202031

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-methylpentyl]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-methylpentyl]benzoic acid (PubChem CID 71202031) has the molecular formula C31H44F3N3O3 and a molecular weight of 563.71 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-methylpentyl]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-methylpentyl]benzoic acid
• PubChem CID: 71202031
• Molecular Formula: C31H44F3N3O3
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.33
• 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-methylpentyl]benzoic acid
• SMILES: CC(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/C31H44F3N3O3/c1-20(2)8-13-25(21-9-11-22(12-10-21)28(39)40)37-27(38)26(36-18-6-7-24(19-36)31(32,33)34)35-30(37)16-14-23(15-17-30)29(3,4)5/h9-12,20,23-25H,6-8,13-19H2,1-5H3,(H,39,40)/t23?,24?,25-,30?/m1/s1
• InChIKey: LULOCHBLRJGRLC-BWNOOAAOSA-N
• XLogP: 7.31
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	7.31
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-methylpentyl]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-methylpentyl]benzoic acid (CID 71202031) 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-methylpentyl]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-methylpentyl]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-methylpentyl]benzoic acid is CC(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-methylpentyl]benzoic acid?

The InChIKey is LULOCHBLRJGRLC-BWNOOAAOSA-N. The full InChI is InChI=1S/C31H44F3N3O3/c1-20(2)8-13-25(21-9-11-22(12-10-21)28(39)40)37-27(38)26(36-18-6-7-24(19-36)31(32,33)34)35-30(37)16-14-23(15-17-30)29(3,4)5/h9-12,20,23-25H,6-8,13-19H2,1-5H3,(H,39,40)/t23?,24?,25-,30?/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-methylpentyl]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-methylpentyl]benzoic acid has a molecular weight of 563.71 g/mol, XLogP of 7.31, 6 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-methylpentyl]benzoic acid is sourced from PubChem (CID 71202031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).