ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate

C19H23F6NO2 — CID 124674520

IUPACethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate
SMILESCCOC(=O)C[C@@H](CN1CCC[C@H](c2cccc(C(F)(F)F)c2)C1)C(F)(F)F
InChIInChI=1S/C19H23F6NO2/c1-2-28-17(27)10-16(19(23,24)25)12-26-8-4-6-14(11-26)13-5-3-7-15(9-13)18(20,21)22/h3,5,7,9,14,16H,2,4,6,8,10-12H2,1H3/t14-,16-/m0/s1
InChIKeyJGGAXYFQEDHRBY-HOCLYGCPSA-N
MW411.39 g/mol
LogP5.02
Rot. Bonds6

About ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate

ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate (PubChem CID 124674520) has the molecular formula C19H23F6NO2 and a molecular weight of 411.39 g/mol. Its IUPAC name is ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate
PubChem CID124674520
Molecular FormulaC19H23F6NO2
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC Nameethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate
SMILESCCOC(=O)C[C@@H](CN1CCC[C@H](c2cccc(C(F)(F)F)c2)C1)C(F)(F)F
InChIInChI=1S/C19H23F6NO2/c1-2-28-17(27)10-16(19(23,24)25)12-26-8-4-6-14(11-26)13-5-3-7-15(9-13)18(20,21)22/h3,5,7,9,14,16H,2,4,6,8,10-12H2,1H3/t14-,16-/m0/s1
InChIKeyJGGAXYFQEDHRBY-HOCLYGCPSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate with MolForge

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Related Compounds

1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
CID 3053803
1-[3,3,3-trifluoro-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]propyl]-3-[3-(trifluoromethyl)phenyl]piperidine
CID 75202207
1-benzyl-3-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 3049036
4-[3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 136553556
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[(2S)-2-[(2S)-3-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine
CID 142768052
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 18722940
diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate
CID 101160718
ethyl 4-[(6R)-6-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate
CID 93013112
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride
CID 142768118

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate?
The IUPAC name of ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate (CID 124674520) is ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate.
What is the SMILES notation for ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate?
The canonical SMILES for ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate is CCOC(=O)C[C@@H](CN1CCC[C@H](c2cccc(C(F)(F)F)c2)C1)C(F)(F)F.
What is the InChIKey of ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate?
The InChIKey is JGGAXYFQEDHRBY-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23F6NO2/c1-2-28-17(27)10-16(19(23,24)25)12-26-8-4-6-14(11-26)13-5-3-7-15(9-13)18(20,21)22/h3,5,7,9,14,16H,2,4,6,8,10-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate?
ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate has a molecular weight of 411.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate is sourced from PubChem (CID 124674520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).