3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid

C22H20F3N5O3 — CID 69328222

IUPAC3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESC1=C(c2ccc(-n3ncnn3)cc2)C2(CCNCC2)Oc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O.C2HF3O2/c1-2-4-19-16(3-1)13-18(20(26-19)9-11-21-12-10-20)15-5-7-17(8-6-15)25-23-14-22-24-25;3-2(4,5)1(6)7/h1-8,13-14,21H,9-12H2;(H,6,7)
InChIKeyLMTGKMFVMGYHAS-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.35
Rot. Bonds2

About 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid

3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 69328222) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID69328222
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESC1=C(c2ccc(-n3ncnn3)cc2)C2(CCNCC2)Oc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O.C2HF3O2/c1-2-4-19-16(3-1)13-18(20(26-19)9-11-21-12-10-20)15-5-7-17(8-6-15)25-23-14-22-24-25;3-2(4,5)1(6)7/h1-8,13-14,21H,9-12H2;(H,6,7)
InChIKeyLMTGKMFVMGYHAS-UHFFFAOYSA-N
XLogP3.35
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid (CID 69328222) is 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid is C1=C(c2ccc(-n3ncnn3)cc2)C2(CCNCC2)Oc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is LMTGKMFVMGYHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O.C2HF3O2/c1-2-4-19-16(3-1)13-18(20(26-19)9-11-21-12-10-20)15-5-7-17(8-6-15)25-23-14-22-24-25;3-2(4,5)1(6)7/h1-8,13-14,21H,9-12H2;(H,6,7).
What are the key properties of 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid?
3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 459.43 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tetrazol-2-yl)phenyl]spiro[chromene-2,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69328222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).