2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C20H25F3N2O4S — CID 155836324

IUPAC2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2S.C2HF3O2/c1-21-10-11-22-17-7-9-20(14-18-19-8-12-23-18)16(17)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,8,12,16-17H,7,9-11,13-14H2,1H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyWLSVQQYYTCHMJW-MCJVGQIASA-N
MW446.49 g/mol
LogP3.62
Rot. Bonds8

About 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155836324) has the molecular formula C20H25F3N2O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155836324
Molecular FormulaC20H25F3N2O4S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2S.C2HF3O2/c1-21-10-11-22-17-7-9-20(14-18-19-8-12-23-18)16(17)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,8,12,16-17H,7,9-11,13-14H2,1H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyWLSVQQYYTCHMJW-MCJVGQIASA-N
XLogP3.62
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155836324) is 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is COCCO[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is WLSVQQYYTCHMJW-MCJVGQIASA-N. The full InChI is InChI=1S/C18H24N2O2S.C2HF3O2/c1-21-10-11-22-17-7-9-20(14-18-19-8-12-23-18)16(17)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,8,12,16-17H,7,9-11,13-14H2,1H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 446.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).