[4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate

C22H18F3N5O3 — CID 69290478

IUPAC[4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC2(C=C(c3ccc(-c4nn[nH]n4)cc3)c3ccccc3O2)CC1)C(F)(F)F
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)20(31)33-30-11-9-21(10-12-30)13-17(16-3-1-2-4-18(16)32-21)14-5-7-15(8-6-14)19-26-28-29-27-19/h1-8,13H,9-12H2,(H,26,27,28,29)
InChIKeyVHTKXGJTFDCADO-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.55
Rot. Bonds3

About [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate

[4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate (PubChem CID 69290478) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
PubChem CID69290478
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name[4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC2(C=C(c3ccc(-c4nn[nH]n4)cc3)c3ccccc3O2)CC1)C(F)(F)F
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)20(31)33-30-11-9-21(10-12-30)13-17(16-3-1-2-4-18(16)32-21)14-5-7-15(8-6-14)19-26-28-29-27-19/h1-8,13H,9-12H2,(H,26,27,28,29)
InChIKeyVHTKXGJTFDCADO-UHFFFAOYSA-N
XLogP3.55
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate (CID 69290478) is [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC2(C=C(c3ccc(-c4nn[nH]n4)cc3)c3ccccc3O2)CC1)C(F)(F)F.
What is the InChIKey of [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate?
The InChIKey is VHTKXGJTFDCADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c23-22(24,25)20(31)33-30-11-9-21(10-12-30)13-17(16-3-1-2-4-18(16)32-21)14-5-7-15(8-6-14)19-26-28-29-27-19/h1-8,13H,9-12H2,(H,26,27,28,29).
What are the key properties of [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate?
[4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate has a molecular weight of 457.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69290478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).