1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C22H29F3N2O4 — CID 155853634

IUPAC1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-21-19(23)13-18(17-5-3-2-4-6-17)20(21)8-10-22(11-9-20)14-16-7-12-24-15-16;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7)
InChIKeyOYHGVPIFEDQDDJ-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.14
Rot. Bonds3

About 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155853634) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155853634
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-21-19(23)13-18(17-5-3-2-4-6-17)20(21)8-10-22(11-9-20)14-16-7-12-24-15-16;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7)
InChIKeyOYHGVPIFEDQDDJ-UHFFFAOYSA-N
XLogP3.14
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077
8-(furan-2-ylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 131639615
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155835342
2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022082
1-methyl-4-phenyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131653046
(4R)-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97384049
8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155842126
1-(oxolan-3-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 56879985
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744669
1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118744920

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155853634) is 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OYHGVPIFEDQDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c1-21-19(23)13-18(17-5-3-2-4-6-17)20(21)8-10-22(11-9-20)14-16-7-12-24-15-16;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7).
What are the key properties of 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).