[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol

C22H26F3NO3 — CID 169189921

IUPAC[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CC[C@H]3CCCN3C2)cc1C
InChIInChI=1S/C22H26F3NO3/c1-13-10-19(20(27)14-5-7-16-4-3-9-26(16)12-14)29-21(13)17-8-6-15(22(23,24)25)11-18(17)28-2/h6,8,10-11,14,16,20,27H,3-5,7,9,12H2,1-2H3/t14-,16-,20?/m1/s1
InChIKeyBAVABLLZLGNXMR-BISUUYRGSA-N
MW409.45 g/mol
LogP5.19
Rot. Bonds4

About [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol

[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol (PubChem CID 169189921) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol.

Molecular Properties

Compound Name[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
PubChem CID169189921
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CC[C@H]3CCCN3C2)cc1C
InChIInChI=1S/C22H26F3NO3/c1-13-10-19(20(27)14-5-7-16-4-3-9-26(16)12-14)29-21(13)17-8-6-15(22(23,24)25)11-18(17)28-2/h6,8,10-11,14,16,20,27H,3-5,7,9,12H2,1-2H3/t14-,16-,20?/m1/s1
InChIKeyBAVABLLZLGNXMR-BISUUYRGSA-N
XLogP5.19
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The IUPAC name of [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol (CID 169189921) is [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol.
What is the SMILES notation for [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The canonical SMILES for [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol is COc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CC[C@H]3CCCN3C2)cc1C.
What is the InChIKey of [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The InChIKey is BAVABLLZLGNXMR-BISUUYRGSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-13-10-19(20(27)14-5-7-16-4-3-9-26(16)12-14)29-21(13)17-8-6-15(22(23,24)25)11-18(17)28-2/h6,8,10-11,14,16,20,27H,3-5,7,9,12H2,1-2H3/t14-,16-,20?/m1/s1.
What are the key properties of [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol has a molecular weight of 409.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol is sourced from PubChem (CID 169189921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).