[5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate

C27H25F3N2O3 — CID 135320911

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C27H25F3N2O3/c28-27(29,30)21-14-23(18-31-17-21)35-25(33)32-12-10-26(11-13-32)15-24(16-26)34-22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-9,14,17-18,24H,10-13,15-16H2
InChIKeyLTARCLXRDAZFON-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.59
Rot. Bonds4

About [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate

[5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320911) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135320911
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C27H25F3N2O3/c28-27(29,30)21-14-23(18-31-17-21)35-25(33)32-12-10-26(11-13-32)15-24(16-26)34-22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-9,14,17-18,24H,10-13,15-16H2
InChIKeyLTARCLXRDAZFON-UHFFFAOYSA-N
XLogP6.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Benzyl-piperidine-1-carboxylic acid 4-(5-trifluoromethyl-pyridin-2-yloxy)-phenyl Ester
CID 23635636
4-Pentyl-5-[5-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]morpholin-3-one
CID 71770953
US10858373, Example 14
CID 135238284
US10030020, Example 174
CID 132114703
US11129827, Example 29
CID 135320744
US11129827, Example 10
CID 135320747
US11129827, Example 38
CID 135320753
US11129827, Example 8
CID 135320763
US11129827, Example 1
CID 135320773
US11129827, Example 26
CID 135320776
US11129827, Example 45
CID 135320816
US11129827, Example 49
CID 135320882

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate (CID 135320911) is [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is LTARCLXRDAZFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c28-27(29,30)21-14-23(18-31-17-21)35-25(33)32-12-10-26(11-13-32)15-24(16-26)34-22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-9,14,17-18,24H,10-13,15-16H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 2-(4-phenylphenoxy)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).