8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H21F3N4O4 — CID 66901934

IUPAC8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC1CN(CCC12CN(C(=O)O2)CC3=CC=C(C=C3)C(F)(F)F)C(=O)C4=CC5=CNON5C=C4
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)17-3-1-15(2-4-17)13-28-14-21(32-20(28)31)6-9-27(10-7-21)19(30)16-5-8-29-18(11-16)12-26-33-29/h1-5,8,11-12,26H,6-7,9-10,13-14H2
InChIKeyDWXCASNXHVOFNI-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.90
Rot. Bonds3

About 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901934) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.40 g/mol. Its IUPAC name is 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901934
Molecular FormulaC22H21F3N4O4
Molecular Weight462.40 g/mol
Exact Mass462.15
IUPAC Name8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC1CN(CCC12CN(C(=O)O2)CC3=CC=C(C=C3)C(F)(F)F)C(=O)C4=CC5=CNON5C=C4
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)17-3-1-15(2-4-17)13-28-14-21(32-20(28)31)6-9-27(10-7-21)19(30)16-5-8-29-18(11-16)12-26-33-29/h1-5,8,11-12,26H,6-7,9-10,13-14H2
InChIKeyDWXCASNXHVOFNI-UHFFFAOYSA-N
XLogP3.90
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity900

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901934) is 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C1CN(CCC12CN(C(=O)O2)CC3=CC=C(C=C3)C(F)(F)F)C(=O)C4=CC5=CNON5C=C4.
What is the InChIKey of 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DWXCASNXHVOFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-22(24,25)17-3-1-15(2-4-17)13-28-14-21(32-20(28)31)6-9-27(10-7-21)19(30)16-5-8-29-18(11-16)12-26-33-29/h1-5,8,11-12,26H,6-7,9-10,13-14H2.
What are the key properties of 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 462.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).