N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 118744061

IUPACN-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)N1CCOC2(CCCN(c3cccnc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-14(22)19-11-16(23)21-8-9-24-17(13-21)5-3-7-20(12-17)15-4-2-6-18-10-15;3-2(4,5)1(6)7/h2,4,6,10H,3,5,7-9,11-13H2,1H3,(H,19,22);(H,6,7)
InChIKeySUXCDHCXLWLLKH-UHFFFAOYSA-N
MW446.43 g/mol
LogP1.05
Rot. Bonds3

About N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744061) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID118744061
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC NameN-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)N1CCOC2(CCCN(c3cccnc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-14(22)19-11-16(23)21-8-9-24-17(13-21)5-3-7-20(12-17)15-4-2-6-18-10-15;3-2(4,5)1(6)7/h2,4,6,10H,3,5,7-9,11-13H2,1H3,(H,19,22);(H,6,7)
InChIKeySUXCDHCXLWLLKH-UHFFFAOYSA-N
XLogP1.05
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 118744061) is N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCC(=O)N1CCOC2(CCCN(c3cccnc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SUXCDHCXLWLLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c1-14(22)19-11-16(23)21-8-9-24-17(13-21)5-3-7-20(12-17)15-4-2-6-18-10-15;3-2(4,5)1(6)7/h2,4,6,10H,3,5,7-9,11-13H2,1H3,(H,19,22);(H,6,7).
What are the key properties of N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).