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

C22H28F6N2O — CID 87310463

IUPAC[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone
SMILESCC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)C1CCCCC1
InChIInChI=1S/C22H28F6N2O/c1-2-19-11-18(13-30(19)20(31)15-6-4-3-5-7-15)29-12-14-8-16(21(23,24)25)10-17(9-14)22(26,27)28/h8-10,15,18-19,29H,2-7,11-13H2,1H3/t18-,19+/m0/s1
InChIKeyOHWVMESQYVCLKM-RBUKOAKNSA-N
MW450.47 g/mol
LogP5.77
Rot. Bonds5

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

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone (PubChem CID 87310463) has the molecular formula C22H28F6N2O and a molecular weight of 450.47 g/mol. Its IUPAC name is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone
PubChem CID87310463
Molecular FormulaC22H28F6N2O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone
SMILESCC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)C1CCCCC1
InChIInChI=1S/C22H28F6N2O/c1-2-19-11-18(13-30(19)20(31)15-6-4-3-5-7-15)29-12-14-8-16(21(23,24)25)10-17(9-14)22(26,27)28/h8-10,15,18-19,29H,2-7,11-13H2,1H3/t18-,19+/m0/s1
InChIKeyOHWVMESQYVCLKM-RBUKOAKNSA-N
XLogP5.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone with MolForge

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Related Compounds

1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]ethanone
CID 87310453
methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 87310514
methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 87310513
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-diethyl-1-methylpiperidin-4-amine
CID 143612399
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
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethylpiperidine
CID 91336363
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335599
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
CID 134485149

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone (CID 87310463) is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone is CC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)C1CCCCC1.
What is the InChIKey of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone?
The InChIKey is OHWVMESQYVCLKM-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H28F6N2O/c1-2-19-11-18(13-30(19)20(31)15-6-4-3-5-7-15)29-12-14-8-16(21(23,24)25)10-17(9-14)22(26,27)28/h8-10,15,18-19,29H,2-7,11-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone?
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone has a molecular weight of 450.47 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 87310463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).