1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C26H30F9N3O4 — CID 145401342

About 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 145401342) has the molecular formula C26H30F9N3O4 and a molecular weight of 619.53 g/mol. Its IUPAC name is 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• PubChem CID: 145401342
• Molecular Formula: C26H30F9N3O4
• Molecular Weight: 619.53 g/mol
• Exact Mass: 619.21
• IUPAC Name: 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)C1CCCN(c2cc(CN3CCCC34CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C26H30F9N3O4/c27-24(28,29)18-11-16(12-19(13-18)37-7-1-3-17(15-37)20(39)40)14-38-8-2-4-23(38)5-9-36(10-6-23)22(41)42-21(25(30,31)32)26(33,34)35/h11-13,17,21H,1-10,14-15H2,(H,39,40)
• InChIKey: CTZFPCTZEUMKBS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.53
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 145401342) is 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2cc(CN3CCCC34CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?

The InChIKey is CTZFPCTZEUMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F9N3O4/c27-24(28,29)18-11-16(12-19(13-18)37-7-1-3-17(15-37)20(39)40)14-38-8-2-4-23(38)5-9-36(10-6-23)22(41)42-21(25(30,31)32)26(33,34)35/h11-13,17,21H,1-10,14-15H2,(H,39,40).

What are the key properties of 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?

1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 619.53 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 145401342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).