[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene

C31H37F7N2O2 — CID 143583492

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene
SMILESCC1C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC(C(=O)N3CCCCC3)CC12.Cc1ccc(F)cc1
InChIInChI=1S/C24H30F6N2O2.C7H7F/c1-15-20-11-17(22(33)31-6-3-2-4-7-31)5-8-32(20)13-21(15)34-14-16-9-18(23(25,26)27)12-19(10-16)24(28,29)30;1-6-2-4-7(8)5-3-6/h9-10,12,15,17,20-21H,2-8,11,13-14H2,1H3;2-5H,1H3
InChIKeyQUNMIYFXBPQQDD-UHFFFAOYSA-N
MW602.64 g/mol
LogP7.49
Rot. Bonds4

About [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene (PubChem CID 143583492) has the molecular formula C31H37F7N2O2 and a molecular weight of 602.64 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene
PubChem CID143583492
Molecular FormulaC31H37F7N2O2
Molecular Weight602.64 g/mol
Exact Mass602.27
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene
SMILESCC1C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC(C(=O)N3CCCCC3)CC12.Cc1ccc(F)cc1
InChIInChI=1S/C24H30F6N2O2.C7H7F/c1-15-20-11-17(22(33)31-6-3-2-4-7-31)5-8-32(20)13-21(15)34-14-16-9-18(23(25,26)27)12-19(10-16)24(28,29)30;1-6-2-4-7(8)5-3-6/h9-10,12,15,17,20-21H,2-8,11,13-14H2,1H3;2-5H,1H3
InChIKeyQUNMIYFXBPQQDD-UHFFFAOYSA-N
XLogP7.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene with MolForge

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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
1-(4-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 44444643
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(1-tert-butylpiperidin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46883879
1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 23080185
(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506137
(1S,2R,7S,8aS)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506138
(1R,8aS)-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15458255
2-(2,6-Difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone
CID 46100226
(2R)-3,3,3-trifluoro-1-[(2R)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]morpholin-4-yl]-2-methoxy-2-phenylpropan-1-one
CID 20739776

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene (CID 143583492) is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene is CC1C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC(C(=O)N3CCCCC3)CC12.Cc1ccc(F)cc1.
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene?
The InChIKey is QUNMIYFXBPQQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6N2O2.C7H7F/c1-15-20-11-17(22(33)31-6-3-2-4-7-31)5-8-32(20)13-21(15)34-14-16-9-18(23(25,26)27)12-19(10-16)24(28,29)30;1-6-2-4-7(8)5-3-6/h9-10,12,15,17,20-21H,2-8,11,13-14H2,1H3;2-5H,1H3.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene?
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene has a molecular weight of 602.64 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone;1-fluoro-4-methylbenzene is sourced from PubChem (CID 143583492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).