(7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C23H21F6NO2 — CID 143517472

IUPAC(7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1ccccc1[C@@H]1C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CCC12
InChIInChI=1S/C23H21F6NO2/c1-13-4-2-3-5-17(13)21-18-6-7-20(31)30(18)11-19(21)32-12-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h2-5,8-10,18-19,21H,6-7,11-12H2,1H3/t18?,19?,21-/m0/s1
InChIKeyDFYKSJOHJHRVCN-GRERDSQWSA-N
MW457.41 g/mol
LogP5.71
Rot. Bonds4

About (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 143517472) has the molecular formula C23H21F6NO2 and a molecular weight of 457.41 g/mol. Its IUPAC name is (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID143517472
Molecular FormulaC23H21F6NO2
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name(7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1ccccc1[C@@H]1C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CCC12
InChIInChI=1S/C23H21F6NO2/c1-13-4-2-3-5-17(13)21-18-6-7-20(31)30(18)11-19(21)32-12-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h2-5,8-10,18-19,21H,6-7,11-12H2,1H3/t18?,19?,21-/m0/s1
InChIKeyDFYKSJOHJHRVCN-GRERDSQWSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
(6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one
CID 24750734
(6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 24750888
(6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-2-hydroxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 24752434
(6R,7S,7aS)-2-amino-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one
CID 24752568
(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-(5-oxotetrahydrofuran-3-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24889113
(6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-2-hydroxy-2-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881682
(5S,6S,7S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1,7-dimethylazepan-2-one
CID 44412374
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634

Frequently Asked Questions

What is the IUPAC name of (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 143517472) is (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is Cc1ccccc1[C@@H]1C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CCC12.
What is the InChIKey of (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is DFYKSJOHJHRVCN-GRERDSQWSA-N. The full InChI is InChI=1S/C23H21F6NO2/c1-13-4-2-3-5-17(13)21-18-6-7-20(31)30(18)11-19(21)32-12-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h2-5,8-10,18-19,21H,6-7,11-12H2,1H3/t18?,19?,21-/m0/s1.
What are the key properties of (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 457.41 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 143517472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).