2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene

C29H33F7N2O3 — CID 143583372

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.O=C1CC(CN2CCOCC2)CC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C22H26F6N2O3.C7H7F/c23-21(24,25)16-5-15(6-17(9-16)22(26,27)28)13-33-19-10-18-7-14(8-20(31)30(18)12-19)11-29-1-3-32-4-2-29;1-6-2-4-7(8)5-3-6/h5-6,9,14,18-19H,1-4,7-8,10-13H2;2-5H,1H3
InChIKeyXBVJAXJLTVJNGC-UHFFFAOYSA-N
MW590.58 g/mol
LogP6.09
Rot. Bonds5

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene (PubChem CID 143583372) has the molecular formula C29H33F7N2O3 and a molecular weight of 590.58 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene
PubChem CID143583372
Molecular FormulaC29H33F7N2O3
Molecular Weight590.58 g/mol
Exact Mass590.24
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.O=C1CC(CN2CCOCC2)CC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C22H26F6N2O3.C7H7F/c23-21(24,25)16-5-15(6-17(9-16)22(26,27)28)13-33-19-10-18-7-14(8-20(31)30(18)12-19)11-29-1-3-32-4-2-29;1-6-2-4-7(8)5-3-6/h5-6,9,14,18-19H,1-4,7-8,10-13H2;2-5H,1H3
InChIKeyXBVJAXJLTVJNGC-UHFFFAOYSA-N
XLogP6.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene with MolForge

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Related Compounds

7-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583448
N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene
CID 143583522
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-[(2-methylpyrimidin-4-yl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583306
2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 143517523
6-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583370
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583418
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583419
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
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583475
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)imidazolidin-2-one
CID 10302736
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059830

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene (CID 143583372) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene is Cc1ccc(F)cc1.O=C1CC(CN2CCOCC2)CC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene?
The InChIKey is XBVJAXJLTVJNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2O3.C7H7F/c23-21(24,25)16-5-15(6-17(9-16)22(26,27)28)13-33-19-10-18-7-14(8-20(31)30(18)12-19)11-29-1-3-32-4-2-29;1-6-2-4-7(8)5-3-6/h5-6,9,14,18-19H,1-4,7-8,10-13H2;2-5H,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene has a molecular weight of 590.58 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene is sourced from PubChem (CID 143583372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).