9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

C22H23F3N4O3 — CID 73212939

IUPAC9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)16-4-6-17(7-5-16)27-20(31)29-13-14-32-21(15-29)8-11-28(12-9-21)19(30)18-3-1-2-10-26-18/h1-7,10H,8-9,11-15H2,(H,27,31)
InChIKeyITAUMJSLXREXEC-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.64
Rot. Bonds2

About 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 73212939) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID73212939
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)16-4-6-17(7-5-16)27-20(31)29-13-14-32-21(15-29)8-11-28(12-9-21)19(30)18-3-1-2-10-26-18/h1-7,10H,8-9,11-15H2,(H,27,31)
InChIKeyITAUMJSLXREXEC-UHFFFAOYSA-N
XLogP3.64
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 73212939) is 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1.
What is the InChIKey of 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is ITAUMJSLXREXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-22(24,25)16-4-6-17(7-5-16)27-20(31)29-13-14-32-21(15-29)8-11-28(12-9-21)19(30)18-3-1-2-10-26-18/h1-7,10H,8-9,11-15H2,(H,27,31).
What are the key properties of 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridine-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 73212939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).