1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C21H30F3N3O3 — CID 118742290

IUPAC1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1cccc(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O.C2HF3O2/c1-4-22-13-12-20(3)18(23)19(22)8-10-21(11-9-19)15-17-7-5-6-16(2)14-17;3-2(4,5)1(6)7/h5-7,14H,4,8-13,15H2,1-3H3;(H,6,7)
InChIKeyOSYNZYKUIJIAEU-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.76
Rot. Bonds3

About 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 118742290) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID118742290
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC Name1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1cccc(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O.C2HF3O2/c1-4-22-13-12-20(3)18(23)19(22)8-10-21(11-9-19)15-17-7-5-6-16(2)14-17;3-2(4,5)1(6)7/h5-7,14H,4,8-13,15H2,1-3H3;(H,6,7)
InChIKeyOSYNZYKUIJIAEU-UHFFFAOYSA-N
XLogP2.76
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-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

1'-(4-Fluorobenzyl)-1,4'-bipiperidine-4'-carboxamide
CID 1830278
2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
5-[(4-Ethyl-1-piperazinyl)carbonyl]-1-[3-(trifluoromethyl)benzyl]-2-piperidinone
CID 24790489
3,3-Dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one
CID 24791681
Ethyl 4-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-1-piperazinecarboxylate
CID 24793146
5-[(4-Methyl-1-piperazinyl)carbonyl]-1-[3-(trifluoromethyl)benzyl]-2-piperidinone
CID 24817236
N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53323523
tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 122600664
(6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600665
(6S)-4-[(2S)-2-methylbutanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600931
1-Methyl-4-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-2-piperazinone
CID 72889062
1-Ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398760

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 118742290) is 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is CCN1CCN(C)C(=O)C12CCN(Cc1cccc(C)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is OSYNZYKUIJIAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.C2HF3O2/c1-4-22-13-12-20(3)18(23)19(22)8-10-21(11-9-19)15-17-7-5-6-16(2)14-17;3-2(4,5)1(6)7/h5-7,14H,4,8-13,15H2,1-3H3;(H,6,7).
What are the key properties of 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 429.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).