N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 118744313

IUPACN-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COC2(CCN(Cc3ccccn3)CC2)C1)c1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c25-19(18-6-2-4-10-22-18)23-17-13-20(26-15-17)7-11-24(12-8-20)14-16-5-1-3-9-21-16;3-2(4,5)1(6)7/h1-6,9-10,17H,7-8,11-15H2,(H,23,25);(H,6,7)
InChIKeyXYZYSZOJAZFDRS-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.66
Rot. Bonds4

About N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744313) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744313
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC NameN-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COC2(CCN(Cc3ccccn3)CC2)C1)c1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c25-19(18-6-2-4-10-22-18)23-17-13-20(26-15-17)7-11-24(12-8-20)14-16-5-1-3-9-21-16;3-2(4,5)1(6)7/h1-6,9-10,17H,7-8,11-15H2,(H,23,25);(H,6,7)
InChIKeyXYZYSZOJAZFDRS-UHFFFAOYSA-N
XLogP2.66
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118744313) is N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1COC2(CCN(Cc3ccccn3)CC2)C1)c1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XYZYSZOJAZFDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c25-19(18-6-2-4-10-22-18)23-17-13-20(26-15-17)7-11-24(12-8-20)14-16-5-1-3-9-21-16;3-2(4,5)1(6)7/h1-6,9-10,17H,7-8,11-15H2,(H,23,25);(H,6,7).
What are the key properties of N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).