3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 118745397

IUPAC3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-20(2)17(22)19-16-12-18(23-14-16)8-10-21(11-9-18)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyQADWFOUXTGMMDJ-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.71
Rot. Bonds3

About 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 118745397) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID118745397
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-20(2)17(22)19-16-12-18(23-14-16)8-10-21(11-9-18)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyQADWFOUXTGMMDJ-UHFFFAOYSA-N
XLogP2.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759628
methyl (4R,5S,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759674
N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide
CID 75536752
Methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate
CID 91919189
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea
CID 118745398
N-[[8-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45177160
N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45202459
Methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 73324813
1-Benzyl-1-(2-hydroxy-2-methylpropyl)-3-(2-methyloxolan-3-yl)urea
CID 84598746
3-(2-hydroxypropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxamide
CID 91660761
[4-[(4-Methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 118743993

Frequently Asked Questions

What is the IUPAC name of 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 118745397) is 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC1COC2(CCN(Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is QADWFOUXTGMMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-20(2)17(22)19-16-12-18(23-14-16)8-10-21(11-9-18)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3,(H,19,22);(H,6,7).
What are the key properties of 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).