4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

C18H28F3N3O5 — CID 155826717

IUPAC4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@H]1CCN(C2CCOC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O3.C2HF3O2/c1-18-11-13(10-17-18)9-15-16(22-8-7-20-2)3-5-19(15)14-4-6-21-12-14;3-2(4,5)1(6)7/h10-11,14-16H,3-9,12H2,1-2H3;(H,6,7)/t14?,15-,16-;/m0./s1
InChIKeyQYVAYQCYJKHCOY-CTIJFNHYSA-N
MW423.43 g/mol
LogP1.49
Rot. Bonds7

About 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (PubChem CID 155826717) has the molecular formula C18H28F3N3O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
PubChem CID155826717
Molecular FormulaC18H28F3N3O5
Molecular Weight423.43 g/mol
Exact Mass423.20
IUPAC Name4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@H]1CCN(C2CCOC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O3.C2HF3O2/c1-18-11-13(10-17-18)9-15-16(22-8-7-20-2)3-5-19(15)14-4-6-21-12-14;3-2(4,5)1(6)7/h10-11,14-16H,3-9,12H2,1-2H3;(H,6,7)/t14?,15-,16-;/m0./s1
InChIKeyQYVAYQCYJKHCOY-CTIJFNHYSA-N
XLogP1.49
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (CID 155826717) is 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is COCCO[C@H]1CCN(C2CCOC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is QYVAYQCYJKHCOY-CTIJFNHYSA-N. The full InChI is InChI=1S/C16H27N3O3.C2HF3O2/c1-18-11-13(10-17-18)9-15-16(22-8-7-20-2)3-5-19(15)14-4-6-21-12-14;3-2(4,5)1(6)7/h10-11,14-16H,3-9,12H2,1-2H3;(H,6,7)/t14?,15-,16-;/m0./s1.
What are the key properties of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 423.43 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).