[(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate

C21H19F6NO2 — CID 154288949

IUPAC[(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H19F6NO2/c1-13(29)30-18-10-19(15-4-8-17(9-5-15)21(25,26)27)28(12-18)11-14-2-6-16(7-3-14)20(22,23)24/h2-9,18-19H,10-12H2,1H3/t18-,19+/m0/s1
InChIKeyZBRYLWWKYPCQNY-RBUKOAKNSA-N
MW431.38 g/mol
LogP5.60
Rot. Bonds4

About [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate

[(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate (PubChem CID 154288949) has the molecular formula C21H19F6NO2 and a molecular weight of 431.38 g/mol. Its IUPAC name is [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate
PubChem CID154288949
Molecular FormulaC21H19F6NO2
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name[(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H19F6NO2/c1-13(29)30-18-10-19(15-4-8-17(9-5-15)21(25,26)27)28(12-18)11-14-2-6-16(7-3-14)20(22,23)24/h2-9,18-19H,10-12H2,1H3/t18-,19+/m0/s1
InChIKeyZBRYLWWKYPCQNY-RBUKOAKNSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride
CID 162647907
4-[(4-Fluorophenyl)methyl]-2-(2-phenylethyl)morpholine;2,2,2-trifluoroacetic acid
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8-[(4-Ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745368
Ethyl 1-benzyl-2-fluoro-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 101520613
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
CID 134884277
[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate
CID 134942194
3-[(1R,2S)-2-fluoro-1-(4-methylphenyl)-2-phenylethyl]-1,3-oxazolidin-2-one
CID 162406456
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
(2S,3S)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 127022417
(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 127022593
(2S,3R)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022795
(2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127023132

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate (CID 154288949) is [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate?
The InChIKey is ZBRYLWWKYPCQNY-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H19F6NO2/c1-13(29)30-18-10-19(15-4-8-17(9-5-15)21(25,26)27)28(12-18)11-14-2-6-16(7-3-14)20(22,23)24/h2-9,18-19H,10-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate?
[(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate has a molecular weight of 431.38 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 154288949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).