(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

C25H24F7NO3 — CID 89340866

IUPAC(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(C)(CO)C[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-13(15-7-16(24(27,28)29)9-17(8-15)25(30,31)32)36-20-11-33-19(10-23(2,12-34)22(33)35)21(20)14-3-5-18(26)6-4-14/h3-9,13,19-21,34H,10-12H2,1-2H3/t13-,19+,20+,21?,23?/m1/s1
InChIKeyOJEYPKYOWKVZIF-BKNHCRHBSA-N
MW519.46 g/mol
LogP5.71
Rot. Bonds5

About (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 89340866) has the molecular formula C25H24F7NO3 and a molecular weight of 519.46 g/mol. Its IUPAC name is (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID89340866
Molecular FormulaC25H24F7NO3
Molecular Weight519.46 g/mol
Exact Mass519.16
IUPAC Name(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(C)(CO)C[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-13(15-7-16(24(27,28)29)9-17(8-15)25(30,31)32)36-20-11-33-19(10-23(2,12-34)22(33)35)21(20)14-3-5-18(26)6-4-14/h3-9,13,19-21,34H,10-12H2,1-2H3/t13-,19+,20+,21?,23?/m1/s1
InChIKeyOJEYPKYOWKVZIF-BKNHCRHBSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 89340866) is (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)C(C)(CO)C[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is OJEYPKYOWKVZIF-BKNHCRHBSA-N. The full InChI is InChI=1S/C25H24F7NO3/c1-13(15-7-16(24(27,28)29)9-17(8-15)25(30,31)32)36-20-11-33-19(10-23(2,12-34)22(33)35)21(20)14-3-5-18(26)6-4-14/h3-9,13,19-21,34H,10-12H2,1-2H3/t13-,19+,20+,21?,23?/m1/s1.
What are the key properties of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 519.46 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 89340866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).