1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid

C26H33F6N3O4 — CID 157258141

About 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid

1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 157258141) has the molecular formula C26H33F6N3O4 and a molecular weight of 565.56 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid
• PubChem CID: 157258141
• Molecular Formula: C26H33F6N3O4
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.24
• IUPAC Name: 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid
• SMILES: CC(OC(=O)N1CCC2(CCN(Cc3ccc(C(F)(F)F)c(N4CCC(C(=O)O)CC4)c3)CC2)C1)C(F)(F)F
• InChI: InChI=1S/C26H33F6N3O4/c1-17(25(27,28)29)39-23(38)35-13-8-24(16-35)6-11-33(12-7-24)15-18-2-3-20(26(30,31)32)21(14-18)34-9-4-19(5-10-34)22(36)37/h2-3,14,17,19H,4-13,15-16H2,1H3,(H,36,37)
• InChIKey: YMLFNSYFBRNAIY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid (CID 157258141) is 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid is CC(OC(=O)N1CCC2(CCN(Cc3ccc(C(F)(F)F)c(N4CCC(C(=O)O)CC4)c3)CC2)C1)C(F)(F)F.

What is the InChIKey of 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid?

The InChIKey is YMLFNSYFBRNAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F6N3O4/c1-17(25(27,28)29)39-23(38)35-13-8-24(16-35)6-11-33(12-7-24)15-18-2-3-20(26(30,31)32)21(14-18)34-9-4-19(5-10-34)22(36)37/h2-3,14,17,19H,4-13,15-16H2,1H3,(H,36,37).

What are the key properties of 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid?

1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 565.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 157258141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).