(2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol

C24H24F7NO2 — CID 89135390

IUPAC(2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
SMILESC[C@@H](O[C@H]1CN2CCCC(O)[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F7NO2/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)34-20-12-32-8-2-3-19(33)22(32)21(20)14-4-6-18(25)7-5-14/h4-7,9-11,13,19-22,33H,2-3,8,12H2,1H3/t13-,19?,20+,21?,22+/m1/s1
InChIKeyCZIVHBXWKNBWQI-FAYOADSSSA-N
MW491.45 g/mol
LogP5.93
Rot. Bonds4

About (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol

(2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol (PubChem CID 89135390) has the molecular formula C24H24F7NO2 and a molecular weight of 491.45 g/mol. Its IUPAC name is (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol.

Molecular Properties

Compound Name(2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
PubChem CID89135390
Molecular FormulaC24H24F7NO2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC Name(2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
SMILESC[C@@H](O[C@H]1CN2CCCC(O)[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F7NO2/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)34-20-12-32-8-2-3-19(33)22(32)21(20)14-4-6-18(25)7-5-14/h4-7,9-11,13,19-22,33H,2-3,8,12H2,1H3/t13-,19?,20+,21?,22+/m1/s1
InChIKeyCZIVHBXWKNBWQI-FAYOADSSSA-N
XLogP5.93
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol?
The IUPAC name of (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol (CID 89135390) is (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol.
What is the SMILES notation for (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol?
The canonical SMILES for (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol is C[C@@H](O[C@H]1CN2CCCC(O)[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol?
The InChIKey is CZIVHBXWKNBWQI-FAYOADSSSA-N. The full InChI is InChI=1S/C24H24F7NO2/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)34-20-12-32-8-2-3-19(33)22(32)21(20)14-4-6-18(25)7-5-14/h4-7,9-11,13,19-22,33H,2-3,8,12H2,1H3/t13-,19?,20+,21?,22+/m1/s1.
What are the key properties of (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol?
(2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol has a molecular weight of 491.45 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol is sourced from PubChem (CID 89135390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).