2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C23H20F7NO2 — CID 143583475

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CCCC2C(c3ccc(F)cc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C23H20F7NO2/c24-17-6-4-14(5-7-17)21-18-2-1-3-20(32)31(18)11-19(21)33-12-13-8-15(22(25,26)27)10-16(9-13)23(28,29)30/h4-10,18-19,21H,1-3,11-12H2
InChIKeyCSHPBRQHLADBJX-UHFFFAOYSA-N
MW475.40 g/mol
LogP5.93
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 143583475) has the molecular formula C23H20F7NO2 and a molecular weight of 475.40 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID143583475
Molecular FormulaC23H20F7NO2
Molecular Weight475.40 g/mol
Exact Mass475.14
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CCCC2C(c3ccc(F)cc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C23H20F7NO2/c24-17-6-4-14(5-7-17)21-18-2-1-3-20(32)31(18)11-19(21)33-12-13-8-15(22(25,26)27)10-16(9-13)23(28,29)30/h4-10,18-19,21H,1-3,11-12H2
InChIKeyCSHPBRQHLADBJX-UHFFFAOYSA-N
XLogP5.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583330
(6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 71033292
1-[[(1S,2R)-2-(4-fluorophenyl)cyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 143439161
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583418
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,7,8,8a-hexahydroindolizine-5,6-dione
CID 89135503
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583419
(3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one
CID 162553818
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
(2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583400
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentan-1-amine
CID 75024257
(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 143517519

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 143583475) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1CCCC2C(c3ccc(F)cc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is CSHPBRQHLADBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7NO2/c24-17-6-4-14(5-7-17)21-18-2-1-3-20(32)31(18)11-19(21)33-12-13-8-15(22(25,26)27)10-16(9-13)23(28,29)30/h4-10,18-19,21H,1-3,11-12H2.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 475.40 g/mol, XLogP of 5.93, 4 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]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).