2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid

C22H31F3N2O5 — CID 155824355

IUPAC2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NC1COCCC12CCN(Cc1ccc(C)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-16-3-5-17(6-4-16)13-22-10-7-20(8-11-22)9-12-25-14-18(20)21-19(23)15-24-2;3-2(4,5)1(6)7/h3-6,18H,7-15H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyFVIDEGSAJXXVTC-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.76
Rot. Bonds5

About 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid

2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155824355) has the molecular formula C22H31F3N2O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155824355
Molecular FormulaC22H31F3N2O5
Molecular Weight460.49 g/mol
Exact Mass460.22
IUPAC Name2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NC1COCCC12CCN(Cc1ccc(C)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-16-3-5-17(6-4-16)13-22-10-7-20(8-11-22)9-12-25-14-18(20)21-19(23)15-24-2;3-2(4,5)1(6)7/h3-6,18H,7-15H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyFVIDEGSAJXXVTC-UHFFFAOYSA-N
XLogP2.76
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methoxy-1-[9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743042
9-[(4-Fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744256
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 118745128
[2-(methylamino)-2-oxoethyl] N-[2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]carbamate
CID 68463464
N-benzyl-N-methylpropan-2-amine;2-hydroxy-N-propan-2-ylacetamide;[2-oxo-2-(propan-2-ylamino)ethyl] acetate;propan-2-amine;N-propan-2-ylacetamide;2,2,2-trifluoro-N-propan-2-ylacetamide
CID 159552907
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 8217159
[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 30393194
[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 30393198
[2-[Benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 42939179
4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681052
2-methoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 51103760
N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 55714928

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155824355) is 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid is COCC(=O)NC1COCCC12CCN(Cc1ccc(C)cc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FVIDEGSAJXXVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.C2HF3O2/c1-16-3-5-17(6-4-16)13-22-10-7-20(8-11-22)9-12-25-14-18(20)21-19(23)15-24-2;3-2(4,5)1(6)7/h3-6,18H,7-15H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid?
2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).