9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C19H25F6N5O4 — CID 171695428

IUPAC9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(CN2CCCC3(CC(C(=O)NCC(F)(F)F)=NO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24F3N5O2.C2HF3O2/c1-12(2)25-9-13(7-22-25)8-24-5-3-4-16(11-24)6-14(23-27-16)15(26)21-10-17(18,19)20;3-2(4,5)1(6)7/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,21,26);(H,6,7)
InChIKeyBHKOCEBFTLDBAA-UHFFFAOYSA-N
MW501.43 g/mol
LogP2.89
Rot. Bonds5

About 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171695428) has the molecular formula C19H25F6N5O4 and a molecular weight of 501.43 g/mol. Its IUPAC name is 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171695428
Molecular FormulaC19H25F6N5O4
Molecular Weight501.43 g/mol
Exact Mass501.18
IUPAC Name9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(CN2CCCC3(CC(C(=O)NCC(F)(F)F)=NO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24F3N5O2.C2HF3O2/c1-12(2)25-9-13(7-22-25)8-24-5-3-4-16(11-24)6-14(23-27-16)15(26)21-10-17(18,19)20;3-2(4,5)1(6)7/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,21,26);(H,6,7)
InChIKeyBHKOCEBFTLDBAA-UHFFFAOYSA-N
XLogP2.89
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864755
N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864957
9-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682582
9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155865050
N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155826788
9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155864878
N-methyl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682458
9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155838652
7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131640537
N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155842427
3-[[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155849842
9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155838637

Frequently Asked Questions

What is the IUPAC name of 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 171695428) is 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)n1cc(CN2CCCC3(CC(C(=O)NCC(F)(F)F)=NO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BHKOCEBFTLDBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O2.C2HF3O2/c1-12(2)25-9-13(7-22-25)8-24-5-3-4-16(11-24)6-14(23-27-16)15(26)21-10-17(18,19)20;3-2(4,5)1(6)7/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,21,26);(H,6,7).
What are the key properties of 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).