8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C22H26F3N3O4 — CID 118743155

IUPAC8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(N2CCCC3(C2)CN(c2cccnc2)CCO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.C2HF3O2/c1-24-19-7-5-17(6-8-19)22-11-3-9-20(15-22)16-23(12-13-25-20)18-4-2-10-21-14-18;3-2(4,5)1(6)7/h2,4-8,10,14H,3,9,11-13,15-16H2,1H3;(H,6,7)
InChIKeyBWEIANADRXINMF-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.60
Rot. Bonds3

About 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743155) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743155
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(N2CCCC3(C2)CN(c2cccnc2)CCO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.C2HF3O2/c1-24-19-7-5-17(6-8-19)22-11-3-9-20(15-22)16-23(12-13-25-20)18-4-2-10-21-14-18;3-2(4,5)1(6)7/h2,4-8,10,14H,3,9,11-13,15-16H2,1H3;(H,6,7)
InChIKeyBWEIANADRXINMF-UHFFFAOYSA-N
XLogP3.60
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743155) is 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COc1ccc(N2CCCC3(C2)CN(c2cccnc2)CCO3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is BWEIANADRXINMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.C2HF3O2/c1-24-19-7-5-17(6-8-19)22-11-3-9-20(15-22)16-23(12-13-25-20)18-4-2-10-21-14-18;3-2(4,5)1(6)7/h2,4-8,10,14H,3,9,11-13,15-16H2,1H3;(H,6,7).
What are the key properties of 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 453.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-4-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).