[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C20H23F3N2O5S — CID 155826750

IUPAC[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3S.C2HF3O2/c1-22-8-9-23-17-4-7-20(18(21)15-5-10-24-13-15)16(17)11-14-3-2-6-19-12-14;3-2(4,5)1(6)7/h2-3,5-6,10,12-13,16-17H,4,7-9,11H2,1H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyUBZPKVPAHFDHPZ-QJHJCNPRSA-N
MW460.47 g/mol
LogP3.27
Rot. Bonds7

About [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826750) has the molecular formula C20H23F3N2O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826750
Molecular FormulaC20H23F3N2O5S
Molecular Weight460.47 g/mol
Exact Mass460.13
IUPAC Name[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3S.C2HF3O2/c1-22-8-9-23-17-4-7-20(18(21)15-5-10-24-13-15)16(17)11-14-3-2-6-19-12-14;3-2(4,5)1(6)7/h2-3,5-6,10,12-13,16-17H,4,7-9,11H2,1H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyUBZPKVPAHFDHPZ-QJHJCNPRSA-N
XLogP3.27
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.27
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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Related Compounds

1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 97470211
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470571
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470573
[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470827
2-[4-(Methoxymethyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-YL]pyridine
CID 124078039
[9-(Pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746355
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747067
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747229
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021893
N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021982
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022839
[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127022874

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826750) is [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is COCCO[C@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UBZPKVPAHFDHPZ-QJHJCNPRSA-N. The full InChI is InChI=1S/C18H22N2O3S.C2HF3O2/c1-22-8-9-23-17-4-7-20(18(21)15-5-10-24-13-15)16(17)11-14-3-2-6-19-12-14;3-2(4,5)1(6)7/h2-3,5-6,10,12-13,16-17H,4,7-9,11H2,1H3;(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).