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

C19H22F6N2O2 — CID 143583419

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCN(C)C1CCC(=O)N2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC12
InChIInChI=1S/C19H22F6N2O2/c1-26(2)15-3-4-17(28)27-9-14(8-16(15)27)29-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,14-16H,3-4,8-10H2,1-2H3
InChIKeyOXDOAABBXCFMBE-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.93
Rot. Bonds4

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 143583419) has the molecular formula C19H22F6N2O2 and a molecular weight of 424.39 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID143583419
Molecular FormulaC19H22F6N2O2
Molecular Weight424.39 g/mol
Exact Mass424.16
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCN(C)C1CCC(=O)N2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC12
InChIInChI=1S/C19H22F6N2O2/c1-26(2)15-3-4-17(28)27-9-14(8-16(15)27)29-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,14-16H,3-4,8-10H2,1-2H3
InChIKeyOXDOAABBXCFMBE-UHFFFAOYSA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583418
7-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583448
2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 143517523
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583475
6-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583370
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-[[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
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
methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate
CID 75024234
(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]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 143583419) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CN(C)C1CCC(=O)N2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC12.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is OXDOAABBXCFMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O2/c1-26(2)15-3-4-17(28)27-9-14(8-16(15)27)29-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,14-16H,3-4,8-10H2,1-2H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 424.39 g/mol, XLogP of 3.93, 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]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).