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

C23H30F3N5O4 — CID 91273919

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

tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 91273919) has the molecular formula C23H30F3N5O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
• PubChem CID: 91273919
• Molecular Formula: C23H30F3N5O4
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.22
• IUPAC Name: tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(C=C(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)NO2)CC1
• InChI: InChI=1S/C23H30F3N5O4/c1-21(2,3)34-20(33)31-9-6-22(7-10-31)15-17(28-35-22)19(32)30-13-11-29(12-14-30)18-16(23(24,25)26)5-4-8-27-18/h4-5,8,15,28H,6-7,9-14H2,1-3H3
• InChIKey: VPWANSLUZJCSLU-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 91273919) is tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)NO2)CC1.

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

The InChIKey is VPWANSLUZJCSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O4/c1-21(2,3)34-20(33)31-9-6-22(7-10-31)15-17(28-35-22)19(32)30-13-11-29(12-14-30)18-16(23(24,25)26)5-4-8-27-18/h4-5,8,15,28H,6-7,9-14H2,1-3H3.

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

tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 497.52 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 91273919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).