9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C21H25F3N4O4 — CID 118743862

IUPAC9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(CCN(Cc4ccccc4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-21-13-17(11-20-21)23-15-19(25-14-18(23)24)7-9-22(10-8-19)12-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11,13H,7-10,12,14-15H2,1H3;(H,6,7)
InChIKeyGQISZGQGXFYTIL-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.45
Rot. Bonds3

About 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743862) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743862
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(CCN(Cc4ccccc4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-21-13-17(11-20-21)23-15-19(25-14-18(23)24)7-9-22(10-8-19)12-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11,13H,7-10,12,14-15H2,1H3;(H,6,7)
InChIKeyGQISZGQGXFYTIL-UHFFFAOYSA-N
XLogP2.45
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-N-(1-tert-butylpyrazol-4-yl)morpholine-2-carboxamide
CID 72001900
9-[(1-Methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392241
9-Benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451118
4-(1-Methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471482
(3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide
CID 97075645
4-(1-Methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743856
4-(1-Methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118745182
8-[(1-Methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118745469
2-Benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118746424
8-(3-Fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746739
4-(1-Methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 118746774
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)
CID 127021832

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743862) is 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CC3(CCN(Cc4ccccc4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is GQISZGQGXFYTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C2HF3O2/c1-21-13-17(11-20-21)23-15-19(25-14-18(23)24)7-9-22(10-8-19)12-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11,13H,7-10,12,14-15H2,1H3;(H,6,7).
What are the key properties of 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).