2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol

C26H33F3N2O — CID 146963949

IUPAC2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@H]1CC[C@H]2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2[C@H]1C
InChIInChI=1S/C26H33F3N2O/c1-3-31(13-14-32)16-19-9-11-21-24(17(19)2)22-15-20(26(27,28)29)10-12-23(22)30-25(21)18-7-5-4-6-8-18/h4-8,10,12,15,17,19,21,24-25,30,32H,3,9,11,13-14,16H2,1-2H3/t17-,19+,21+,24-,25?/m0/s1
InChIKeyALDFUYSCNTWBPS-GXJXYJBSSA-N
MW446.56 g/mol
LogP5.93
Rot. Bonds6

About 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol

2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol (PubChem CID 146963949) has the molecular formula C26H33F3N2O and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol
PubChem CID146963949
Molecular FormulaC26H33F3N2O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@H]1CC[C@H]2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2[C@H]1C
InChIInChI=1S/C26H33F3N2O/c1-3-31(13-14-32)16-19-9-11-21-24(17(19)2)22-15-20(26(27,28)29)10-12-23(22)30-25(21)18-7-5-4-6-8-18/h4-8,10,12,15,17,19,21,24-25,30,32H,3,9,11,13-14,16H2,1-2H3/t17-,19+,21+,24-,25?/m0/s1
InChIKeyALDFUYSCNTWBPS-GXJXYJBSSA-N
XLogP5.93
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol?
The IUPAC name of 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol (CID 146963949) is 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol.
What is the SMILES notation for 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol?
The canonical SMILES for 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol is CCN(CCO)C[C@H]1CC[C@H]2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2[C@H]1C.
What is the InChIKey of 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol?
The InChIKey is ALDFUYSCNTWBPS-GXJXYJBSSA-N. The full InChI is InChI=1S/C26H33F3N2O/c1-3-31(13-14-32)16-19-9-11-21-24(17(19)2)22-15-20(26(27,28)29)10-12-23(22)30-25(21)18-7-5-4-6-8-18/h4-8,10,12,15,17,19,21,24-25,30,32H,3,9,11,13-14,16H2,1-2H3/t17-,19+,21+,24-,25?/m0/s1.
What are the key properties of 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol?
2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol has a molecular weight of 446.56 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,9S,10R,10aS)-10-methyl-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl-ethylamino]ethanol is sourced from PubChem (CID 146963949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).