1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid

C24H37F3N2O4 — CID 155842140

IUPAC1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCC2(CC1)CCN(CC1CCOCC1)CC2)N1CC=CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H36N2O2.C2HF3O2/c25-21(24-11-1-2-12-24)17-19-3-7-22(8-4-19)9-13-23(14-10-22)18-20-5-15-26-16-6-20;3-2(4,5)1(6)7/h1-2,19-20H,3-18H2;(H,6,7)
InChIKeyCKZLHADODHGWAR-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.11
Rot. Bonds4

About 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid

1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842140) has the molecular formula C24H37F3N2O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155842140
Molecular FormulaC24H37F3N2O4
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCC2(CC1)CCN(CC1CCOCC1)CC2)N1CC=CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H36N2O2.C2HF3O2/c25-21(24-11-1-2-12-24)17-19-3-7-22(8-4-19)9-13-23(14-10-22)18-20-5-15-26-16-6-20;3-2(4,5)1(6)7/h1-2,19-20H,3-18H2;(H,6,7)
InChIKeyCKZLHADODHGWAR-UHFFFAOYSA-N
XLogP4.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155853693
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
2-[3-(cyclohexylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 155872635
2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155835342
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 118743251
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
N,N-dimethyl-2-[[8-(oxan-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155845966
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093
1-(3,3-difluoroazetidin-1-yl)-2-[5-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155861648
[1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171672497

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155842140) is 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1CCC2(CC1)CCN(CC1CCOCC1)CC2)N1CC=CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CKZLHADODHGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2.C2HF3O2/c25-21(24-11-1-2-12-24)17-19-3-7-22(8-4-19)9-13-23(14-10-22)18-20-5-15-26-16-6-20;3-2(4,5)1(6)7/h1-2,19-20H,3-18H2;(H,6,7).
What are the key properties of 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 474.56 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).