(3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

C24H22F5NO3 — CID 127053941

IUPAC(3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4OC(F)(F)F)cn3)C12
InChIInChI=1S/C24H22F5NO3/c1-13-17(21-14(2)32-22(31)19(21)11-23(13,25)26)10-9-16-8-7-15(12-30-16)18-5-3-4-6-20(18)33-24(27,28)29/h3-10,12-14,17,19,21H,11H2,1-2H3/b10-9+/t13-,14?,17-,19?,21?/m0/s1
InChIKeyYALUURSAFOELAT-BAWXAVCASA-N
MW467.43 g/mol
LogP6.13
Rot. Bonds4

About (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

(3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 127053941) has the molecular formula C24H22F5NO3 and a molecular weight of 467.43 g/mol. Its IUPAC name is (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID127053941
Molecular FormulaC24H22F5NO3
Molecular Weight467.43 g/mol
Exact Mass467.15
IUPAC Name(3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4OC(F)(F)F)cn3)C12
InChIInChI=1S/C24H22F5NO3/c1-13-17(21-14(2)32-22(31)19(21)11-23(13,25)26)10-9-16-8-7-15(12-30-16)18-5-3-4-6-20(18)33-24(27,28)29/h3-10,12-14,17,19,21H,11H2,1-2H3/b10-9+/t13-,14?,17-,19?,21?/m0/s1
InChIKeyYALUURSAFOELAT-BAWXAVCASA-N
XLogP6.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (CID 127053941) is (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is CC1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4OC(F)(F)F)cn3)C12.
What is the InChIKey of (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is YALUURSAFOELAT-BAWXAVCASA-N. The full InChI is InChI=1S/C24H22F5NO3/c1-13-17(21-14(2)32-22(31)19(21)11-23(13,25)26)10-9-16-8-7-15(12-30-16)18-5-3-4-6-20(18)33-24(27,28)29/h3-10,12-14,17,19,21H,11H2,1-2H3/b10-9+/t13-,14?,17-,19?,21?/m0/s1.
What are the key properties of (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
(3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 467.43 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 127053941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).