(7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one

C25H23F7N2O2 — CID 52941489

IUPAC(7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C3CNCC3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F7N2O2/c1-12(14-6-15(24(27,28)29)8-16(7-14)25(30,31)32)36-20-11-34-22(18-9-33-10-19(18)23(34)35)21(20)13-2-4-17(26)5-3-13/h2-8,12,18-22,33H,9-11H2,1H3/t12-,18?,19?,20+,21-,22+/m1/s1
InChIKeyGWVQSXPCYOIETL-KIEWGBFISA-N
MW516.46 g/mol
LogP5.15
Rot. Bonds4

About (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one

(7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one (PubChem CID 52941489) has the molecular formula C25H23F7N2O2 and a molecular weight of 516.46 g/mol. Its IUPAC name is (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one.

Molecular Properties

Compound Name(7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one
PubChem CID52941489
Molecular FormulaC25H23F7N2O2
Molecular Weight516.46 g/mol
Exact Mass516.16
IUPAC Name(7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C3CNCC3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F7N2O2/c1-12(14-6-15(24(27,28)29)8-16(7-14)25(30,31)32)36-20-11-34-22(18-9-33-10-19(18)23(34)35)21(20)13-2-4-17(26)5-3-13/h2-8,12,18-22,33H,9-11H2,1H3/t12-,18?,19?,20+,21-,22+/m1/s1
InChIKeyGWVQSXPCYOIETL-KIEWGBFISA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one?
The IUPAC name of (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one (CID 52941489) is (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one.
What is the SMILES notation for (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one?
The canonical SMILES for (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one is C[C@@H](O[C@H]1CN2C(=O)C3CNCC3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one?
The InChIKey is GWVQSXPCYOIETL-KIEWGBFISA-N. The full InChI is InChI=1S/C25H23F7N2O2/c1-12(14-6-15(24(27,28)29)8-16(7-14)25(30,31)32)36-20-11-34-22(18-9-33-10-19(18)23(34)35)21(20)13-2-4-17(26)5-3-13/h2-8,12,18-22,33H,9-11H2,1H3/t12-,18?,19?,20+,21-,22+/m1/s1.
What are the key properties of (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one?
(7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one has a molecular weight of 516.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2,3,3a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3,4-a]pyrrolizin-4-one is sourced from PubChem (CID 52941489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).