(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol

C22H36F3N3O — CID 24792599

IUPAC(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
SMILESCNC[C@H](CC1CCCCC1)NC[C@H](CO)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H36F3N3O/c1-26-14-20(13-17-6-3-2-4-7-17)28-15-21(16-29)27-11-10-18-8-5-9-19(12-18)22(23,24)25/h5,8-9,12,17,20-21,26-29H,2-4,6-7,10-11,13-16H2,1H3/t20-,21+/m0/s1
InChIKeyQHEJTEZIIWTDPM-LEWJYISDSA-N
MW415.54 g/mol
LogP3.35
Rot. Bonds12

About (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol

(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol (PubChem CID 24792599) has the molecular formula C22H36F3N3O and a molecular weight of 415.54 g/mol. Its IUPAC name is (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
PubChem CID24792599
Molecular FormulaC22H36F3N3O
Molecular Weight415.54 g/mol
Exact Mass415.28
IUPAC Name(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
SMILESCNC[C@H](CC1CCCCC1)NC[C@H](CO)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H36F3N3O/c1-26-14-20(13-17-6-3-2-4-7-17)28-15-21(16-29)27-11-10-18-8-5-9-19(12-18)22(23,24)25/h5,8-9,12,17,20-21,26-29H,2-4,6-7,10-11,13-16H2,1H3/t20-,21+/m0/s1
InChIKeyQHEJTEZIIWTDPM-LEWJYISDSA-N
XLogP3.35
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethanol
CID 35748
1-[(2R)-1-[2-(3-fluorophenyl)ethyl]piperazin-2-yl]ethanol
CID 23641142
(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[(1-phenylcyclopropyl)methylamino]-1-propanol
CID 24792596
[(1R)-1-(cyclohexylmethyl)-2-(methylamino)ethyl]-[(2S)-4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pentyl]amine
CID 24792600
1-Propanol, 3-(alpha-methyl-m-trifluoromethylphenethylamino)-
CID 211154
1-[(2R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]ethanol
CID 23641160
(2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol
CID 24792592
Ethanol, 2-((1-methyl-2,2-diphenylethyl)amino)-, monohydrochloride
CID 31671
2-[[2-[1-(Hydroxymethyl)propylamino]-1,2-diphenyl-ethyl]amino]butan-1-ol
CID 469933
(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol
CID 127030919
[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol
CID 127031249
[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2R)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol
CID 127031528

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The IUPAC name of (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol (CID 24792599) is (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol.
What is the SMILES notation for (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The canonical SMILES for (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol is CNC[C@H](CC1CCCCC1)NC[C@H](CO)NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The InChIKey is QHEJTEZIIWTDPM-LEWJYISDSA-N. The full InChI is InChI=1S/C22H36F3N3O/c1-26-14-20(13-17-6-3-2-4-7-17)28-15-21(16-29)27-11-10-18-8-5-9-19(12-18)22(23,24)25/h5,8-9,12,17,20-21,26-29H,2-4,6-7,10-11,13-16H2,1H3/t20-,21+/m0/s1.
What are the key properties of (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol has a molecular weight of 415.54 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol is sourced from PubChem (CID 24792599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).