4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid

C31H45F3N4O3 — CID 71202018

About 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid (PubChem CID 71202018) has the molecular formula C31H45F3N4O3 and a molecular weight of 578.72 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid
• PubChem CID: 71202018
• Molecular Formula: C31H45F3N4O3
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.34
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-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(N2CCN(CC(F)(F)F)CC2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H45F3N4O3/c1-21(2)6-11-25(22-7-9-23(10-8-22)28(40)41)38-27(39)26(37-18-16-36(17-19-37)20-31(32,33)34)35-30(38)14-12-24(13-15-30)29(3,4)5/h7-10,21,24-25H,6,11-20H2,1-5H3,(H,40,41)/t24?,25-,30?/m1/s1
• InChIKey: YMBWHRLAOOQGME-KNTVRJRKSA-N
• XLogP: 6.22
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid (CID 71202018) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)piperazin-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(N2CCN(CC(F)(F)F)CC2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is YMBWHRLAOOQGME-KNTVRJRKSA-N. The full InChI is InChI=1S/C31H45F3N4O3/c1-21(2)6-11-25(22-7-9-23(10-8-22)28(40)41)38-27(39)26(37-18-16-36(17-19-37)20-31(32,33)34)35-30(38)14-12-24(13-15-30)29(3,4)5/h7-10,21,24-25H,6,11-20H2,1-5H3,(H,40,41)/t24?,25-,30?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid has a molecular weight of 578.72 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid is sourced from PubChem (CID 71202018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).