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

C24H22F7NO3 — CID 143517450

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

(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 143517450) has the molecular formula C24H22F7NO3 and a molecular weight of 505.43 g/mol. Its IUPAC name is (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

• Compound Name: (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
• PubChem CID: 143517450
• Molecular Formula: C24H22F7NO3
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.15
• IUPAC Name: (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)C(CO)C[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H22F7NO3/c1-12(14-6-16(23(26,27)28)9-17(7-14)24(29,30)31)35-20-10-32-19(8-15(11-33)22(32)34)21(20)13-2-4-18(25)5-3-13/h2-7,9,12,15,19-21,33H,8,10-11H2,1H3/t12-,15?,19+,20+,21?/m1/s1
• InChIKey: QXISXDCHNCBNCE-VIOUATDNSA-N
• XLogP: 5.32
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The IUPAC name of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 143517450) is (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

What is the SMILES notation for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The canonical SMILES for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)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)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The InChIKey is QXISXDCHNCBNCE-VIOUATDNSA-N. The full InChI is InChI=1S/C24H22F7NO3/c1-12(14-6-16(23(26,27)28)9-17(7-14)24(29,30)31)35-20-10-32-19(8-15(11-33)22(32)34)21(20)13-2-4-18(25)5-3-13/h2-7,9,12,15,19-21,33H,8,10-11H2,1H3/t12-,15?,19+,20+,21?/m1/s1.

What are the key properties of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 505.43 g/mol, XLogP of 5.32, 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)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 143517450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).