3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N2O6S — CID 127023359

IUPAC3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCO[C@H]1CCN(Cc2ccsc2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2S.2C2HF3O2/c1-21-8-9-22-18-4-7-20(13-16-5-10-23-14-16)17(18)11-15-3-2-6-19-12-15;2*3-2(4,5)1(6)7/h2-3,5-6,10,12,14,17-18H,4,7-9,11,13H2,1H3;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyCFPBLZOMPYLJMO-MPGISEFESA-N
MW560.51 g/mol
LogP4.26
Rot. Bonds8

About 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)

3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023359) has the molecular formula C22H26F6N2O6S and a molecular weight of 560.51 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023359
Molecular FormulaC22H26F6N2O6S
Molecular Weight560.51 g/mol
Exact Mass560.14
IUPAC Name3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCO[C@H]1CCN(Cc2ccsc2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2S.2C2HF3O2/c1-21-8-9-22-18-4-7-20(13-16-5-10-23-14-16)17(18)11-15-3-2-6-19-12-15;2*3-2(4,5)1(6)7/h2-3,5-6,10,12,14,17-18H,4,7-9,11,13H2,1H3;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyCFPBLZOMPYLJMO-MPGISEFESA-N
XLogP4.26
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127023359) is 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid) is COCCO[C@H]1CCN(Cc2ccsc2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CFPBLZOMPYLJMO-MPGISEFESA-N. The full InChI is InChI=1S/C18H24N2O2S.2C2HF3O2/c1-21-8-9-22-18-4-7-20(13-16-5-10-23-14-16)17(18)11-15-3-2-6-19-12-15;2*3-2(4,5)1(6)7/h2-3,5-6,10,12,14,17-18H,4,7-9,11,13H2,1H3;2*(H,6,7)/t17-,18-;;/m0../s1.
What are the key properties of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)?
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).