[5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C27H25ClF3N3O3 — CID 135320747

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1cccc(Oc3cccc(Cl)c3)c1)C2
InChIInChI=1S/C27H25ClF3N3O3/c28-21-4-2-6-23(13-21)36-22-5-1-3-19(11-22)16-33-17-26(18-33)7-9-34(10-8-26)25(35)37-24-12-20(14-32-15-24)27(29,30)31/h1-6,11-15H,7-10,16-18H2
InChIKeyQEDSDKQAQLYNLK-UHFFFAOYSA-N
MW531.96 g/mol
LogP6.64
Rot. Bonds5

About [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

[5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320747) has the molecular formula C27H25ClF3N3O3 and a molecular weight of 531.96 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID135320747
Molecular FormulaC27H25ClF3N3O3
Molecular Weight531.96 g/mol
Exact Mass531.15
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1cccc(Oc3cccc(Cl)c3)c1)C2
InChIInChI=1S/C27H25ClF3N3O3/c28-21-4-2-6-23(13-21)36-22-5-1-3-19(11-22)16-33-17-26(18-33)7-9-34(10-8-26)25(35)37-24-12-20(14-32-15-24)27(29,30)31/h1-6,11-15H,7-10,16-18H2
InChIKeyQEDSDKQAQLYNLK-UHFFFAOYSA-N
XLogP6.64
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.96
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 135320747) is [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1cccc(Oc3cccc(Cl)c3)c1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is QEDSDKQAQLYNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O3/c28-21-4-2-6-23(13-21)36-22-5-1-3-19(11-22)16-33-17-26(18-33)7-9-34(10-8-26)25(35)37-24-12-20(14-32-15-24)27(29,30)31/h1-6,11-15H,7-10,16-18H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 531.96 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).