tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate

C28H30F3N7O4 — CID 143304476

About tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 143304476) has the molecular formula C28H30F3N7O4 and a molecular weight of 585.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 143304476
• Molecular Formula: C28H30F3N7O4
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.23
• IUPAC Name: tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(-c4nnn(CNNC(=O)C(F)(F)F)n4)cc3)c3ccccc3O2)CC1
• InChI: InChI=1S/C28H30F3N7O4/c1-26(2,3)42-25(40)37-14-12-27(13-15-37)16-21(20-6-4-5-7-22(20)41-27)18-8-10-19(11-9-18)23-33-36-38(35-23)17-32-34-24(39)28(29,30)31/h4-11,16,32H,12-15,17H2,1-3H3,(H,34,39)
• InChIKey: VWUSRHJHBJOYBK-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 143304476) is tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(-c4nnn(CNNC(=O)C(F)(F)F)n4)cc3)c3ccccc3O2)CC1.

What is the InChIKey of tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?

The InChIKey is VWUSRHJHBJOYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O4/c1-26(2,3)42-25(40)37-14-12-27(13-15-37)16-21(20-6-4-5-7-22(20)41-27)18-8-10-19(11-9-18)23-33-36-38(35-23)17-32-34-24(39)28(29,30)31/h4-11,16,32H,12-15,17H2,1-3H3,(H,34,39).

What are the key properties of tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?

tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 585.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[[2-(2,2,2-trifluoroacetyl)hydrazinyl]methyl]tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 143304476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).