propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate

C21H26F3NO4 — CID 99784556

IUPACpropan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC[C@H](CC(=O)OC(C)C)C1
InChIInChI=1S/C21H26F3NO4/c1-4-10-28-18-8-7-16(21(22,23)24)12-17(18)20(27)25-9-5-6-15(13-25)11-19(26)29-14(2)3/h4,7-8,12,14-15H,1,5-6,9-11,13H2,2-3H3/t15-/m1/s1
InChIKeyITTYZARZFWMUKB-OAHLLOKOSA-N
MW413.44 g/mol
LogP4.46
Rot. Bonds7

About propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate

propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate (PubChem CID 99784556) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate
PubChem CID99784556
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Namepropan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC[C@H](CC(=O)OC(C)C)C1
InChIInChI=1S/C21H26F3NO4/c1-4-10-28-18-8-7-16(21(22,23)24)12-17(18)20(27)25-9-5-6-15(13-25)11-19(26)29-14(2)3/h4,7-8,12,14-15H,1,5-6,9-11,13H2,2-3H3/t15-/m1/s1
InChIKeyITTYZARZFWMUKB-OAHLLOKOSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone
CID 119396320
1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 119167308
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120996706
6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174664
(3-aminopiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119381620
3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
CID 91795487
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119237973
N-piperidin-3-yl-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
CID 119426047
2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119236787
N-(2-methylpiperidin-3-yl)-2-prop-2-enoxy-5-(trifluoromethyl)benzamide
CID 120577557
4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 59030455

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate (CID 99784556) is propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate is C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC[C@H](CC(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate?
The InChIKey is ITTYZARZFWMUKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26F3NO4/c1-4-10-28-18-8-7-16(21(22,23)24)12-17(18)20(27)25-9-5-6-15(13-25)11-19(26)29-14(2)3/h4,7-8,12,14-15H,1,5-6,9-11,13H2,2-3H3/t15-/m1/s1.
What are the key properties of propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate?
propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate has a molecular weight of 413.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 99784556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).