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

C23H22F5NO2 — CID 71033292

IUPAC(6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F5NO2/c1-13(16-8-14(11-24)9-17(10-16)23(26,27)28)31-20-12-29-19(6-7-21(29)30)22(20)15-2-4-18(25)5-3-15/h2-5,8-10,13,19-20,22H,6-7,11-12H2,1H3/t13-,19+,20+,22+/m1/s1
InChIKeyNXDIAQSKFVJYCP-NOMGZSDZSA-N
MW439.42 g/mol
LogP5.55
Rot. Bonds5

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

(6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 71033292) has the molecular formula C23H22F5NO2 and a molecular weight of 439.42 g/mol. Its IUPAC name is (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID71033292
Molecular FormulaC23H22F5NO2
Molecular Weight439.42 g/mol
Exact Mass439.16
IUPAC Name(6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F5NO2/c1-13(16-8-14(11-24)9-17(10-16)23(26,27)28)31-20-12-29-19(6-7-21(29)30)22(20)15-2-4-18(25)5-3-15/h2-5,8-10,13,19-20,22H,6-7,11-12H2,1H3/t13-,19+,20+,22+/m1/s1
InChIKeyNXDIAQSKFVJYCP-NOMGZSDZSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-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,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 71033292) is (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)CC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is NXDIAQSKFVJYCP-NOMGZSDZSA-N. The full InChI is InChI=1S/C23H22F5NO2/c1-13(16-8-14(11-24)9-17(10-16)23(26,27)28)31-20-12-29-19(6-7-21(29)30)22(20)15-2-4-18(25)5-3-15/h2-5,8-10,13,19-20,22H,6-7,11-12H2,1H3/t13-,19+,20+,22+/m1/s1.
What are the key properties of (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 439.42 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 71033292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).