2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene

C24H24F7NO2 — CID 143583423

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESCC1CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O.Fc1ccccc1
InChIInChI=1S/C18H19F6NO2.C6H5F/c1-10-2-3-14-7-15(8-25(14)16(10)26)27-9-11-4-12(17(19,20)21)6-13(5-11)18(22,23)24;7-6-4-2-1-3-5-6/h4-6,10,14-15H,2-3,7-9H2,1H3;1-5H
InChIKeyGUGLRSLAMNPPRH-UHFFFAOYSA-N
MW491.45 g/mol
LogP6.47
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene (PubChem CID 143583423) has the molecular formula C24H24F7NO2 and a molecular weight of 491.45 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
PubChem CID143583423
Molecular FormulaC24H24F7NO2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESCC1CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O.Fc1ccccc1
InChIInChI=1S/C18H19F6NO2.C6H5F/c1-10-2-3-14-7-15(8-25(14)16(10)26)27-9-11-4-12(17(19,20)21)6-13(5-11)18(22,23)24;7-6-4-2-1-3-5-6/h4-6,10,14-15H,2-3,7-9H2,1H3;1-5H
InChIKeyGUGLRSLAMNPPRH-UHFFFAOYSA-N
XLogP6.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)hexahydro-3H-pyrrolizin-3-one
CID 16663280
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(1-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24768572
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(3,6-dihydro-2H-pyran-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24888942
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(tetrahydro-2H-pyran-4-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24888943
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(5-oxotetrahydrofuran-3-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24889113
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884431
(4R,5S,7R)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-1,7-dimethylazepan-2-one
CID 44412453
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene (CID 143583423) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene is CC1CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O.Fc1ccccc1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The InChIKey is GUGLRSLAMNPPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO2.C6H5F/c1-10-2-3-14-7-15(8-25(14)16(10)26)27-9-11-4-12(17(19,20)21)6-13(5-11)18(22,23)24;7-6-4-2-1-3-5-6/h4-6,10,14-15H,2-3,7-9H2,1H3;1-5H.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene has a molecular weight of 491.45 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene is sourced from PubChem (CID 143583423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).