1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one

C26H29F5N2O2 — CID 143391276

IUPAC1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one
SMILESCC(C)CC(NC(c1cccc(-c2ccccc2F)c1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OCC[C@H]21
InChIInChI=1S/C26H29F5N2O2/c1-15(2)12-21(25(34)33-14-20(28)23-22(33)10-11-35-23)32-24(26(29,30)31)17-7-5-6-16(13-17)18-8-3-4-9-19(18)27/h3-9,13,15,20-24,32H,10-12,14H2,1-2H3/t20-,21?,22+,23+,24?/m0/s1
InChIKeySICNBKHSKSLWJF-IUFFUETRSA-N
MW496.52 g/mol
LogP5.44
Rot. Bonds7

About 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one

1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one (PubChem CID 143391276) has the molecular formula C26H29F5N2O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one.

Molecular Properties

Compound Name1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one
PubChem CID143391276
Molecular FormulaC26H29F5N2O2
Molecular Weight496.52 g/mol
Exact Mass496.21
IUPAC Name1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one
SMILESCC(C)CC(NC(c1cccc(-c2ccccc2F)c1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OCC[C@H]21
InChIInChI=1S/C26H29F5N2O2/c1-15(2)12-21(25(34)33-14-20(28)23-22(33)10-11-35-23)32-24(26(29,30)31)17-7-5-6-16(13-17)18-8-3-4-9-19(18)27/h3-9,13,15,20-24,32H,10-12,14H2,1-2H3/t20-,21?,22+,23+,24?/m0/s1
InChIKeySICNBKHSKSLWJF-IUFFUETRSA-N
XLogP5.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one?
The IUPAC name of 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one (CID 143391276) is 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one.
What is the SMILES notation for 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one?
The canonical SMILES for 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one is CC(C)CC(NC(c1cccc(-c2ccccc2F)c1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OCC[C@H]21.
What is the InChIKey of 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one?
The InChIKey is SICNBKHSKSLWJF-IUFFUETRSA-N. The full InChI is InChI=1S/C26H29F5N2O2/c1-15(2)12-21(25(34)33-14-20(28)23-22(33)10-11-35-23)32-24(26(29,30)31)17-7-5-6-16(13-17)18-8-3-4-9-19(18)27/h3-9,13,15,20-24,32H,10-12,14H2,1-2H3/t20-,21?,22+,23+,24?/m0/s1.
What are the key properties of 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one?
1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one has a molecular weight of 496.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[2,2,2-trifluoro-1-[3-(2-fluorophenyl)phenyl]ethyl]amino]pentan-1-one is sourced from PubChem (CID 143391276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).