[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate

C26H24F7NO4 — CID 86635996

IUPAC[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
SMILESCC(=O)OC1CCC(=O)N2CC(O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C12
InChIInChI=1S/C26H24F7NO4/c1-13(16-9-17(25(28,29)30)11-18(10-16)26(31,32)33)37-21-12-34-22(36)8-7-20(38-14(2)35)24(34)23(21)15-3-5-19(27)6-4-15/h3-6,9-11,13,20-21,23-24H,7-8,12H2,1-2H3/t13-,20?,21?,23?,24?/m1/s1
InChIKeyITTJKMDWDZDCNJ-XBTGOCDYSA-N
MW547.47 g/mol
LogP6.03
Rot. Bonds5

About [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate

[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate (PubChem CID 86635996) has the molecular formula C26H24F7NO4 and a molecular weight of 547.47 g/mol. Its IUPAC name is [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate.

Molecular Properties

Compound Name[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
PubChem CID86635996
Molecular FormulaC26H24F7NO4
Molecular Weight547.47 g/mol
Exact Mass547.16
IUPAC Name[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
SMILESCC(=O)OC1CCC(=O)N2CC(O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C12
InChIInChI=1S/C26H24F7NO4/c1-13(16-9-17(25(28,29)30)11-18(10-16)26(31,32)33)37-21-12-34-22(36)8-7-20(38-14(2)35)24(34)23(21)15-3-5-19(27)6-4-15/h3-6,9-11,13,20-21,23-24H,7-8,12H2,1-2H3/t13-,20?,21?,23?,24?/m1/s1
InChIKeyITTJKMDWDZDCNJ-XBTGOCDYSA-N
XLogP6.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate?
The IUPAC name of [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate (CID 86635996) is [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate.
What is the SMILES notation for [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate?
The canonical SMILES for [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate is CC(=O)OC1CCC(=O)N2CC(O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C12.
What is the InChIKey of [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate?
The InChIKey is ITTJKMDWDZDCNJ-XBTGOCDYSA-N. The full InChI is InChI=1S/C26H24F7NO4/c1-13(16-9-17(25(28,29)30)11-18(10-16)26(31,32)33)37-21-12-34-22(36)8-7-20(38-14(2)35)24(34)23(21)15-3-5-19(27)6-4-15/h3-6,9-11,13,20-21,23-24H,7-8,12H2,1-2H3/t13-,20?,21?,23?,24?/m1/s1.
What are the key properties of [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate?
[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate has a molecular weight of 547.47 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate is sourced from PubChem (CID 86635996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).