3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid

C19H22F3N5O4 — CID 140528272

About 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid

3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid (PubChem CID 140528272) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
• PubChem CID: 140528272
• Molecular Formula: C19H22F3N5O4
• Molecular Weight: 441.41 g/mol
• Exact Mass: 441.16
• IUPAC Name: 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
• SMILES: O=C(O)N1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3C(F)(F)F)CC1)=NO2
• InChI: InChI=1S/C19H22F3N5O4/c20-19(21,22)13-2-1-5-23-15(13)25-8-10-26(11-9-25)16(28)14-12-18(31-24-14)3-6-27(7-4-18)17(29)30/h1-2,5H,3-4,6-12H2,(H,29,30)
• InChIKey: YPUHQJKRYDVREG-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 98.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid?

The IUPAC name of 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid (CID 140528272) is 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid.

What is the SMILES notation for 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid?

The canonical SMILES for 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3C(F)(F)F)CC1)=NO2.

What is the InChIKey of 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid?

The InChIKey is YPUHQJKRYDVREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O4/c20-19(21,22)13-2-1-5-23-15(13)25-8-10-26(11-9-25)16(28)14-12-18(31-24-14)3-6-27(7-4-18)17(29)30/h1-2,5H,3-4,6-12H2,(H,29,30).

What are the key properties of 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid?

3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid has a molecular weight of 441.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid is sourced from PubChem (CID 140528272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).