1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

C21H28F4N2O4 — CID 118745059

IUPAC1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c1-24-12-5-18(23)22-11-8-19(15-22)6-9-21(10-7-19)14-16-3-2-4-17(20)13-16;3-2(4,5)1(6)7/h2-4,13H,5-12,14-15H2,1H3;(H,6,7)
InChIKeyFJARNNHHPNUNGO-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.31
Rot. Bonds5

About 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745059) has the molecular formula C21H28F4N2O4 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745059
Molecular FormulaC21H28F4N2O4
Molecular Weight448.46 g/mol
Exact Mass448.20
IUPAC Name1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c1-24-12-5-18(23)22-11-8-19(15-22)6-9-21(10-7-19)14-16-3-2-4-17(20)13-16;3-2(4,5)1(6)7/h2-4,13H,5-12,14-15H2,1H3;(H,6,7)
InChIKeyFJARNNHHPNUNGO-UHFFFAOYSA-N
XLogP3.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;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

US10030020, Example 152
CID 132114588
US10781211, Example 255
CID 155921908
2-(3,4-Difluorobenzyl)-8-(3-hydroxypropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70718496
1-[8-[(3-Fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one
CID 97449568
3-Methoxy-1-[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 97449603
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one
CID 97450362
1-[2-[(3-Fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one
CID 97472448
1-[7-[(3-Fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methoxypropan-1-one
CID 118740975
1-[1-[(2-Fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-3-methoxypropan-1-one
CID 118743767
Methyl 4-[7-(2,3-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate
CID 45179711
7-(2,3-Difluorobenzyl)-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decane
CID 45196965
1-(2,3-Difluorobenzyl)-4-[1-(3-methoxypropanoyl)-3-pyrrolidinyl]piperidine
CID 45214617

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (CID 118745059) is 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FJARNNHHPNUNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2.C2HF3O2/c1-24-12-5-18(23)22-11-8-19(15-22)6-9-21(10-7-19)14-16-3-2-4-17(20)13-16;3-2(4,5)1(6)7/h2-4,13H,5-12,14-15H2,1H3;(H,6,7).
What are the key properties of 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).