1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone

C17H20F6N2O — CID 87310453

IUPAC1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone
SMILESCC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(C)=O
InChIInChI=1S/C17H20F6N2O/c1-3-15-7-14(9-25(15)10(2)26)24-8-11-4-12(16(18,19)20)6-13(5-11)17(21,22)23/h4-6,14-15,24H,3,7-9H2,1-2H3/t14-,15+/m0/s1
InChIKeyKPNCRUDFXTUZIW-LSDHHAIUSA-N
MW382.35 g/mol
LogP4.21
Rot. Bonds4

About 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone

1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone (PubChem CID 87310453) has the molecular formula C17H20F6N2O and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone
PubChem CID87310453
Molecular FormulaC17H20F6N2O
Molecular Weight382.35 g/mol
Exact Mass382.15
IUPAC Name1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone
SMILESCC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(C)=O
InChIInChI=1S/C17H20F6N2O/c1-3-15-7-14(9-25(15)10(2)26)24-8-11-4-12(16(18,19)20)6-13(5-11)17(21,22)23/h4-6,14-15,24H,3,7-9H2,1-2H3/t14-,15+/m0/s1
InChIKeyKPNCRUDFXTUZIW-LSDHHAIUSA-N
XLogP4.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone
CID 87310463
methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 87310514
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-diethyl-1-methylpiperidin-4-amine
CID 143612399
methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 87310513
2-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethyl-1-methylpiperidin-4-amine
CID 143612420
2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 162584304
(2R,6S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-diethylpiperidin-4-amine
CID 87152826
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate
CID 76675869
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335599
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249
propan-2-yl (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173766
propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57120671

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone (CID 87310453) is 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone is CC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(C)=O.
What is the InChIKey of 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone?
The InChIKey is KPNCRUDFXTUZIW-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20F6N2O/c1-3-15-7-14(9-25(15)10(2)26)24-8-11-4-12(16(18,19)20)6-13(5-11)17(21,22)23/h4-6,14-15,24H,3,7-9H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone?
1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone has a molecular weight of 382.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 87310453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).