2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

C17H18F6N2O2 — CID 143517523

IUPAC2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCC1(N)CC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O
InChIInChI=1S/C17H18F6N2O2/c1-15(24)6-12-5-13(7-25(12)14(15)26)27-8-9-2-10(16(18,19)20)4-11(3-9)17(21,22)23/h2-4,12-13H,5-8,24H2,1H3
InChIKeyIEJZXRWJLKYVLH-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.33
Rot. Bonds3

About 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 143517523) has the molecular formula C17H18F6N2O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID143517523
Molecular FormulaC17H18F6N2O2
Molecular Weight396.33 g/mol
Exact Mass396.13
IUPAC Name2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCC1(N)CC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O
InChIInChI=1S/C17H18F6N2O2/c1-15(24)6-12-5-13(7-25(12)14(15)26)27-8-9-2-10(16(18,19)20)4-11(3-9)17(21,22)23/h2-4,12-13H,5-8,24H2,1H3
InChIKeyIEJZXRWJLKYVLH-UHFFFAOYSA-N
XLogP3.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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
CID 143583419
(6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 89340849
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
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]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583418
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]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583330
CID 177447017
CID 177447017
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583475
(2R,6R,7S,8S)-2-amino-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 24750571

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 143517523) is 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is CC1(N)CC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O.
What is the InChIKey of 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is IEJZXRWJLKYVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O2/c1-15(24)6-12-5-13(7-25(12)14(15)26)27-8-9-2-10(16(18,19)20)4-11(3-9)17(21,22)23/h2-4,12-13H,5-8,24H2,1H3.
What are the key properties of 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 396.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 143517523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).