(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C25H25F7N2O2 — CID 24750886

IUPAC(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(N(C)C)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F7N2O2/c1-13(15-8-16(24(27,28)29)10-17(9-15)25(30,31)32)36-20-12-34-21(35)11-19(33(2)3)23(34)22(20)14-4-6-18(26)7-5-14/h4-10,13,19-20,22-23H,11-12H2,1-3H3/t13-,19?,20+,22-,23+/m1/s1
InChIKeyOGVOPKSMKWIFSY-NGOXTRIGSA-N
MW518.47 g/mol
LogP5.64
Rot. Bonds5

About (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 24750886) has the molecular formula C25H25F7N2O2 and a molecular weight of 518.47 g/mol. Its IUPAC name is (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID24750886
Molecular FormulaC25H25F7N2O2
Molecular Weight518.47 g/mol
Exact Mass518.18
IUPAC Name(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(N(C)C)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F7N2O2/c1-13(15-8-16(24(27,28)29)10-17(9-15)25(30,31)32)36-20-12-34-21(35)11-19(33(2)3)23(34)22(20)14-4-6-18(26)7-5-14/h4-10,13,19-20,22-23H,11-12H2,1-3H3/t13-,19?,20+,22-,23+/m1/s1
InChIKeyOGVOPKSMKWIFSY-NGOXTRIGSA-N
XLogP5.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 24750886) is (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)CC(N(C)C)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is OGVOPKSMKWIFSY-NGOXTRIGSA-N. The full InChI is InChI=1S/C25H25F7N2O2/c1-13(15-8-16(24(27,28)29)10-17(9-15)25(30,31)32)36-20-12-34-21(35)11-19(33(2)3)23(34)22(20)14-4-6-18(26)7-5-14/h4-10,13,19-20,22-23H,11-12H2,1-3H3/t13-,19?,20+,22-,23+/m1/s1.
What are the key properties of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 518.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(dimethylamino)-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 24750886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).