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

C24H22F7NO2 — CID 24751157

IUPAC(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CC[C@@H]12
InChIInChI=1S/C24H22F7NO2/c1-12-7-17(25)3-4-18(12)22-19-5-6-21(33)32(19)11-20(22)34-13(2)14-8-15(23(26,27)28)10-16(9-14)24(29,30)31/h3-4,7-10,13,19-20,22H,5-6,11H2,1-2H3/t13-,19+,20+,22+/m1/s1
InChIKeyNDXODNAFGMDQCG-NOMGZSDZSA-N
MW489.43 g/mol
LogP6.41
Rot. Bonds4

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

(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 24751157) has the molecular formula C24H22F7NO2 and a molecular weight of 489.43 g/mol. Its IUPAC name is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID24751157
Molecular FormulaC24H22F7NO2
Molecular Weight489.43 g/mol
Exact Mass489.15
IUPAC Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CC[C@@H]12
InChIInChI=1S/C24H22F7NO2/c1-12-7-17(25)3-4-18(12)22-19-5-6-21(33)32(19)11-20(22)34-13(2)14-8-15(23(26,27)28)10-16(9-14)24(29,30)31/h3-4,7-10,13,19-20,22H,5-6,11H2,1-2H3/t13-,19+,20+,22+/m1/s1
InChIKeyNDXODNAFGMDQCG-NOMGZSDZSA-N
XLogP6.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 24751157) is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is Cc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CC[C@@H]12.
What is the InChIKey of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is NDXODNAFGMDQCG-NOMGZSDZSA-N. The full InChI is InChI=1S/C24H22F7NO2/c1-12-7-17(25)3-4-18(12)22-19-5-6-21(33)32(19)11-20(22)34-13(2)14-8-15(23(26,27)28)10-16(9-14)24(29,30)31/h3-4,7-10,13,19-20,22H,5-6,11H2,1-2H3/t13-,19+,20+,22+/m1/s1.
What are the key properties of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 489.43 g/mol, XLogP of 6.41, 4 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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 24751157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).