2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate

C21H26F3N3O3 — CID 146229462

IUPAC2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
SMILESCOCCOC(=O)CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C21H26F3N3O3/c1-14-10-15(26-11-19(28)30-9-8-29-2)13-27(12-14)18-6-5-17(21(22,23)24)20-16(18)4-3-7-25-20/h3-7,14-15,26H,8-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyHFIXOOXBQNWONC-LSDHHAIUSA-N
MW425.45 g/mol
LogP3.25
Rot. Bonds7

About 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate

2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate (PubChem CID 146229462) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
PubChem CID146229462
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
SMILESCOCCOC(=O)CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C21H26F3N3O3/c1-14-10-15(26-11-19(28)30-9-8-29-2)13-27(12-14)18-6-5-17(21(22,23)24)20-16(18)4-3-7-25-20/h3-7,14-15,26H,8-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyHFIXOOXBQNWONC-LSDHHAIUSA-N
XLogP3.25
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate with MolForge

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Related Compounds

3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]propanamide
CID 156755881
3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
2-(methanesulfonamido)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129240735
2-(1-hydroxycyclopropyl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241298
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 129241455
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
2-(1-aminocyclohexyl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776942
5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 146329389
5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
CID 129241108
(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 129240522

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?
The IUPAC name of 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate (CID 146229462) is 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?
The canonical SMILES for 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate is COCCOC(=O)CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?
The InChIKey is HFIXOOXBQNWONC-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-14-10-15(26-11-19(28)30-9-8-29-2)13-27(12-14)18-6-5-17(21(22,23)24)20-16(18)4-3-7-25-20/h3-7,14-15,26H,8-13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?
2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate has a molecular weight of 425.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate is sourced from PubChem (CID 146229462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).