2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C22H25F3N2O5 — CID 127021439

IUPAC2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CC(=O)N2CC[C@@H](OC)[C@@H]2Cc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-24-17-7-5-15(6-8-17)13-20(23)22-11-9-19(25-2)18(22)12-16-4-3-10-21-14-16;3-2(4,5)1(6)7/h3-8,10,14,18-19H,9,11-13H2,1-2H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyPIEUFMYOZLYADH-GRTNUQQKSA-N
MW454.45 g/mol
LogP3.12
Rot. Bonds6

About 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 127021439) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID127021439
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CC(=O)N2CC[C@@H](OC)[C@@H]2Cc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-24-17-7-5-15(6-8-17)13-20(23)22-11-9-19(25-2)18(22)12-16-4-3-10-21-14-16;3-2(4,5)1(6)7/h3-8,10,14,18-19H,9,11-13H2,1-2H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyPIEUFMYOZLYADH-GRTNUQQKSA-N
XLogP3.12
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 127021439) is 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is COc1ccc(CC(=O)N2CC[C@@H](OC)[C@@H]2Cc2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PIEUFMYOZLYADH-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H24N2O3.C2HF3O2/c1-24-17-7-5-15(6-8-17)13-20(23)22-11-9-19(25-2)18(22)12-16-4-3-10-21-14-16;3-2(4,5)1(6)7/h3-8,10,14,18-19H,9,11-13H2,1-2H3;(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).